Anthranilic Acid

HCID 227CAS 118-92-3

基本情報

標準SMILES
Nc1ccccc1C(=O)O
InChIKey
RWZYAGGXGHYGMB-UHFFFAOYSA-N
分子式
C7H7NO2
平均分子量
137.14 g/mol
単同位体質量
137.04767846

概要

Anthranilic acid appears as odorless white to pale-yellow or tan crystalline powder with a sweetish taste. (NTP, 1992)

名称と識別子

優先名称
Anthranilic Acid
IUPAC
2-aminobenzoic acid
現地名
アントラニル酸
英語名
Anthranilic acid
分子式
C7H7NO2
分子量
137.14

名称と別名

anthranilic acid2-aminobenzoic acid118-92-3o-aminobenzoic acidvitamin L1o-Carboxyaniline2-Carboxyanilineo-Anthranilic acidBenzoic acid, 2-amino-1-Amino-2-carboxybenzeneortho-Aminobenzoic acidBenzoic acid, o-amino-
名称をさらに表示
アントラニル酸2-アミノ安息香酸アントラニール酸ビタミンL12-アミノベンゼンカルボン酸o-アミノ安息香酸アンスラニル酸2-アミノ安息香酸(アントラニル酸)アミノ安息香酸2-aaAnthranilic acid (VitaMin L1)2-AbzAntranilic acidanthranilicAnthranilic Acid 99 %
2-azaniumylbenzoateCarboxyanilineKyselina anthranilovaNCI-C01730Vitamin LKyselina o-aminobenzoova2-amino-Benzoic acidDTXSID8020094

データベース識別子

CAS
118-92-3、1321-11-5、98072-80-1
PubChem CID
227
DTXSID
DTXSID8020094
ChEMBL
CHEMBL14173
ChEBI
CHEBI:30754
UNII
0YS975XI6W
EC Number
204-287-5、308-537-5
Nikkaji
J2.912B

物性

構造計算による物性

XLogP
1.2
極性表面積
63.3 Ų
水素結合供与体数
2
水素結合受容体数
3
回転可能結合数
1
重原子数
10

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Aminobenzoic Acids

Dye

Drugs · 2 件

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

LogP · 3 件

log Kow = 1.21

1.21

0.99-1.3

TasteSweetish taste
Density · 5 件

1.412 (NTP, 1992) - Denser than water; will sink

1.412 at 20 °C

1.4 g/cm³

Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.0

1.412 @ 20°C

Color/Form · 3 件

White to pale yellow, crystalline powder

Leaves from alcohol

NEEDLE-LIKE CRYSTALS

物理化学的性質

融点
144 · 144-148 °C(lit.)
沸点
251.96 °C · 251.96°C (rough estimate)
比重(密度)
1.412 · 1.412
蒸気密度
4.7 · 4.7 (vs air)
蒸気圧
0.1 Pa · 0.1Pa at 52.6℃
屈折率
1.5323 · 1.5323 (estimate)

化学的性質

化学的特性White to off white crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 0.3% (1 of 321) of reports.

Danger

H318 (49.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 321 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzoic acid, 2-amino-

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Status: Active Update: 27-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10130

Anthranilic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Anthranilic acid and its calcium salt: Human health tier II assessment
Fire Hazards · 2 件

This chemical is combustible. (NTP, 1992)

Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.

Fire PotentialCombustible. /from table/
Health Hazards · 1 件

SYMPTOMS: Symptoms of exposure to this compound may include nausea, vomiting, acidosis, rash, fever, methemoglobinemia and possibly hepatitis. Other symptoms of exposure include allergic reaction and cyanosis (bluing of skin). Skin contact may cause irritation, itching and dermatitis. It may also cause pruritus. Eye contact may cause irritation. Exposure may cause respiratory irritation, mucous membrane irritation, conjunctivitis and liver inflammation.

Hazards SummaryEmergency treatment: methemoglobinemia; [HSDB] Causes somnolence and ataxia in lethal-dose feeding studies of rats; [RTECS] An eye irritant; [ICSC] May cause irritation, methemoglobinemia, and liver injury; [CAMEO] An irritant; [MSDSonline]

安全と保護具

Fire Fighting · 2 件

Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)

Use powder, water spray, foam, carbon dioxide.

First Aid Measures · 4 件

Fresh air, rest.

Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Seek medical attention if you feel unwell.

First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Safe StorageSeparated from oxidants.
Fire Fighting ProceduresPowder, water spray, foam, carbon dioxide. /from table/
Storage ConditionsSeparated from strong oxidants. /from table/

毒性情報

TreatmentKidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored.
Health EffectsChronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
Ecotoxicity Values · 2 件

LC50 Leuciscus idus (freshwater fish; Ide) 215-1000 mg/L for 1 hr /conditions of bioassay not specified/

LC50 Leuciscus idus (Freshwater fish, Ide) 100-215 mg/L for 96 hr /conditions of bioassay not specified/

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 110(SRC), determined from a log Kow of 1.21(2) and a regression-derived equation(3), indicates that anthranilic acid is expected to have high mobility in soil(SRC). The pKa of anthranilic acid is 2.14(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5). Volatilization of anthranilic acid from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 3.8X10-11 atm-cu m/mole(SRC), using a fragment constant estimation method(6). Anthranilic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8X10-4 mm Hg(SRC), determined from a fragment constant method(7). Anthranilic acid (10 ppm) degraded 100% in 2 days using a 1% suspension of Niagara silt loam at 25 °C(8).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 110(SRC), determined from a log Kow of 1.21(2) and a regression-derived equation(3), indicates that anthranilic acid is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 3.8X10-11 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Anthranilic acid was shown to degrade rapidly in a variety of aqueous aerobic and anaerobic screening test(7-16). Anthranilic acid photodegrades rapidly in natural seawater(17). Anthranilic acid is shown to have a maximum absorption at 337 nm(18) and therefore may be susceptible to direct photolysis by sunlight(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), anthranilic acid, which has an estimated vapor pressure of 2.8X10-4 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase anthranilic acid is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 10 hours(SRC), calculated from its rate constant of 4.0X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3).

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Exposure Routes · 2 件

The substance can be absorbed into the body by ingestion.

Endogenous, Ingestion, Dermal (contact)

法規制情報

FDA Requirements · 1 件

The following chemical has been specifically designated by the Administrator of the Drug Enforcement Administration as subject to the provisions of this part and parts 1309 and 1313 of this chapter. Anthranilic acid, its esters and its salts are List 1 chemicals; DEA Code: 8530.

Atmospheric Standards · 1 件

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Anthranilic acid is produced, as an intermediate or a final product, by process units covered under this subpart.

安全データ

wgk
2
tsca
TSCA listed
rtecs
CB2450000
hs_code
29224300
risk_code
36-37-36/37/38
hazard_code
Xi

化学と産業

薬理情報

Metabolism/Metabolites · 6 件

...Occurs as a metabolite of tryptophan, it is intermediate in biosynthesis of this amino acid in some microorganisms.

Formed from n-acetylanthranilic acid, anthranilamide, o-chloracetamidobenzoic acid, chorismic acid, n-formylanthranilic acid, n-hydroxyanthranilic acid, indole-3-acetic acid, isatic acid, isatin, methyl red, o-nitrobenzoic acid.

Yields anthranilic acid-n-beta-d-glucuronide in rat and rabbit; anthraniloyl-beta-d-glucuronic acid in rat and rabbit: Boyland E & Fahmy AR, Biochem J 91: 73 (1964). Arborine in Glycosmis; arborinine in Glycosmis: Groeger D & Johne S, Z Naturf, B 23: 1072 (1968) /from table/

Yields 1-(O-carboxyphenylamino)-1-deoxyribulose-5-phosphate in Neurospora; Wegman J & Demoss JA, J Biol Chem 240: 3781 (1965); in Aerobacter; Egan AF & Gibson F, Biochim Biophys Acta 130: 276 (1966); in Salmonella; Smith D & Bauerle RH, Biochemistry 8: 1451 (1969) /from table/

For more Metabolism/Metabolites (Complete) data for ANTHRANILIC ACID (9 total), please visit the HSDB record page.

Uremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys. Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces.

MeSH Pharmacological ClassificationDrugs used to prevent SEIZURES or reduce their severity.
Absorption, Distribution and Excretion · 2 件

Less than 10% of dose (18 or 101 mg/kg bw)...given by ip injection was excreted in bile of rats...

... Anthranilic acids brain tissue concentrations in rat brain were significantly lower at birth as compared with those found prenatally; then ... increased in the first postnatal week and decreased thereafter.

Tissue LocationsEpidermis
Cellular LocationsCytoplasm
Metabolite PathwaysTryptophan metabolism

用途と製造

Uses · 6 件

Used as an intermediate for dyes, drugs, pesticides, perfumes, flavors, and bird and insect repellents; Also used as a mold inhibitor in soya sauce and to enhance the milk production in cows; [HSDB]

Farming (Feed Additives) [Category: Industry]

Dyes, drugs, perfumes, and pharmaceuticals.

CHEM INT FOR CI ACID YELLOW 121, VAT VIOLET 13, VAT BLUE 1, CI DIRECT BROWN 112, MORDANT YELLOW, MORDANT RED 9, MORDANT BROWN 40, & PIGMENT RED 60, & FOR ITS ESTERS USED IN PERFUMES & FUNGICIDES, & IN SACCHARIN; CADMIUM SALT- AN ASCARICIDE IN SWINE; MOLD INHIBITOR IN SOYA SAUCE

As mold inhibitor in soya sauce; its esters have found applications in perfumes, synthetic flavors, bird and insect repellents, as fungicides for syrups

THERAP CAT (VET): The cadmium salt has been used as an acaricide in swine

U.S. Exports · 2 件

(1972) No Data

(1975) No Data

U.S. Imports · 2 件

(1972) 1.02X10+8 GRAMS (PRINCPL CUSTMS DISTS)

(1975) 5.00X10+6 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 3 件

(1972) PROBABLY GREATER THAN 9.08X10+5 GRAMS

(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#3092]

Methods of Manufacturing · 4 件

...PREPARED BY FISCHER IN 1896 BY HEATING 2-NITROSOBENZOIC ACID WITH AQ AMMONIUM SULFIDE @ 100 °C...PRODUCED COMMERCIALLY BY HOFMANN REACTION, IN WHICH PHTHALIMIDE IS REACTED WITH SODIUM HYPOCHLORITE & CAUSTIC SODA...

PREPD BY REDUCTION OF O-NITROBENZOIC ACID

TREATMENT OF PHTHALIMIDE WITH AN ALKALINE HYPOBROMITE SOLN.

2-Aminobenzoic acid is usually made from phthalic anhydride via sodium phthalamate. Oxidative decarboxylation (the Hofmann reaction) is carried out by the addition of sodium hypochlorite solution at 60 - 100 °C followed by acidification. The product is purified with activated carbon and bisulfite.

Formulations/PreparationsGRADES: TECHNICAL (95-98%); 99% OR BETTER.
応用分野 · 6 件

解説アントラニル酸.フタルイミドのホフマン転位,あるいはo-ニトロ安息香酸の還元によってつくられる.生体内ではビタミン L1 として存在し,キヌレニナーゼの作用によりキヌレニンからつくられる.結晶.融点145 ℃.熱水,エタノール,エーテルに可溶.酸性および塩基性を示す.Ka 9.3×10-6(19 ℃),Kb 6.3×10-3(25 ℃).トリプトファン代謝の中間物である.またカドミウム,コバルトなどの金属イオンと不溶性のキレート化合物をつくるので,これらの定量に用いられる.染料や顔料の合成の中間体としても用いられる.肝臓や酵母中に存在し、ネズミの乳汁分泌に必要であるが、人間については未確認である。o-ニトロ安息香酸の還元によってつくられる。生体内では、アントラニル酸合成酵素によってつくられ、トリプトファンの母体となるほか、トリプトファンの代謝産物のキヌレニンからキヌラーゼの作用によってもつくられる。

用途生体内でのトリプトファン合成に関与するシキミ酸経路では、コリスミ酸とグルタミンからアントラニル酸シンターゼによって合成される。また様々なアルカロイドの前駆体となる。一方、トリプトファンの代謝経路であるキヌレニン経路においてキヌレニンより生合成される。 メタノールとのエステルであるアントラニル酸メチルはブドウやジャスミンに含まれる香気成分である。1991年(平成3年)に改正された麻薬及び向精神薬取締法で、向精神薬原料に加えられた。

使用Anthranilic acid can be used in organic synthesis to generate the benzyne intermediate. It is used as an intermediate for production of dyes, pigments, and saccharin. It and its esters are used in preparing perfumes to imitate jasmine and orange, pharmaceuticals and UV-absorber as well as corrosion inhibitors for metals and mold inhibitors in soya sauce.

一般的な説明Odorless white to pale-yellow or tan crystalline powder with a sweetish taste.

使用用途アントラニル酸は、カドミウムやコバルト等の金属イオンと不溶性のキレート化合物を生成するため、これらの金属イオンの定量に用いられている他、インディゴ等の染料や顔料を合成する際に、合成中間体としても使用されています。例えば、ジメチルアニリンとのジアゾカップリング反応により、アゾ染料であるメチルレッドの合成が可能です。 また、アントラニル酸の誘導体も、種々の利用法があります。例えば、アントラニル酸とメタノールのエステル化合物は、香料として利用される化合物です。 アントラニル酸カルシウムは、工業的にはアクリジンの原料として有用な化合物です。このアクリジンは、アクリジン系染料や医薬品の有機合成原料、生体組織の部分染着試薬として広く利用されています。

使用用途アミノ安息香酸のうち、o-アミノ安息香酸は、水銀、などの金属イオンの分析試薬として使用されます。また、染料の合成にも利用可能です。 それに対して、p-アミノ安息香酸は主に美容分野に用いられており、紫外線が体内や肌の奥に侵入するのを抑制するため、肌の美白を補助する成分としてサプリメントに使われています。医薬品としては、過敏性腸症候群の治療薬としても使用可能です。 さらに、アミノ安息香酸のエステルの誘導体やアミドの誘導体は、局所麻酔薬としても利用されています。

調製方法

純化方法Crystallise anthranilic acid from water (charcoal). It has also been recrystallised from 50% aqueous acetic acid. It sublimes in a vacuum. [Beilstein 14 IV 1004.]

上流・下流製品情報

下流製品

トラニラスト3-(2-クロロ-9-ヒドロキシ-9H-チオキサンテン-9-イル)-N,N-ジメチル-1-プロパンアミン2-ヒドラジノ安息香酸塩酸塩Benzoic acid, 2-[[1-amino-7-[[4-[[6-amino-5-[(3-carboxy-4-hydroxyphenyl)azo]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-2-methoxyphenyl]azo]-8-hydroxy-3,6-disulfo-2-naphthalenyl]azo]-5-[[6-amino-5-[(3-carboxy-4-hydroxyphenyl)azo]-1-hydroxy-3-sul6,10,12-トリクロロナフト[2,3-c]アクリジン-5,8,14(13H)-トリオンメチルレッド2-ヨード安息香酸4-クロロ-2-(2-カルボキシフェニルアミノ)安息香酸アントラニル酸エチルフェナジン-1-カルボン酸2,2'-ジチオジ安息香酸trisodium [mu-[2-[[1-hydroxy-6-[[[[5-hydroxy-6-[(2-hydroxy-5-sulphophenyl)azo]-7-sulpho-2-naphthyl]amino]carbonyl]amino]-3-sulpho-2-naphthyl]azo]benzoato(7-)]]dicuprate(3-)

補足説明

定義ChEBI: An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.

関連反応

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