4-アセトアミド安息香酸

p-Acetamidobenzoic acid

HCID 19266CAS 556-08-1

基本情報

標準SMILES
CC(=O)Nc1ccc(C(=O)O)cc1
InChIKey
QCXJEYYXVJIFCE-UHFFFAOYSA-N
分子式
C9H9NO3
平均分子量
179.17 g/mol
単同位体質量
179.05824315

概要

P-acetamidobenzoic acid appears as needles or off-white powder. (NTP, 1992)

名称と識別子

優先名称
p-Acetamidobenzoic acid
IUPAC
4-acetamidobenzoic acid
現地名
4-アセトアミド安息香酸
英語名
4-acetamidobenzoic acid
分子式
C9H9NO3
分子量
179.17

名称と別名

4-Acetamidobenzoic acid556-08-1Acedobenp-Acetamidobenzoic acid4-(Acetylamino)benzoic acid4-Acetylaminobenzoic acid4-CarboxyacetanilideBenzoic acid, 4-(acetylamino)-p-Acetylaminobenzoic acidp-Acetoaminobenzoic acidN-Acetyl-p-aminobenzoic acidPAAB
名称をさらに表示
4-アセトアミド安息香酸p-(アセチルアミノ)安息香酸4-アセチルアミノ安息香酸p-アセチルアミノ安息香酸4-(アセチルアミノ)安息香酸4アセトアミド安息香酸アセドベンp-アセトアミド安息香酸4‐アセトアミド安息香酸4-アセトアミド安息香酸/98%N-(4-カルボキシフェニル)アセトアミドN-アセチル-p-アミノ安息香酸p-acetamidobenzoic4-ACETAMIDOBENZOIC ACID FOR SYNTHESISp-Acetylamino benzoic acido benzoic acidLR-64PAABA
Acedobenep-Acetaminobenzoic acidN-Acetyl-PABAPara Acetamido Benzoic AcidAcedobenumBenzoic acid, p-acetamido-DTXSID5024392NSC-4002

データベース識別子

CAS
556-08-1
PubChem CID
19266
DTXSID
DTXSID5024392
ChEMBL
CHEMBL112687
ChEBI
CHEBI:46171
UNII
04Z20NMK31
EC Number
209-114-7
Nikkaji
J95.026B

物性

構造計算による物性

XLogP
1.3
極性表面積
66.4 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
2
重原子数
13

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Aminobenzoic Acids

Industrial compound

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.27
Solubility · 2 件

less than 1 mg/mL at 70 °F (NTP, 1992)

>26.9 [ug/mL] (The mean of the results at pH 7.4)

Melting Point493.7 °F (NTP, 1992)

物理化学的性質

融点
259 · 259-262 °C (dec.)(lit.)
沸点
311.69 °C · 311.69°C (rough estimate)
比重(密度)
1.2822 · 1.2822 (rough estimate)
屈折率
1.56 · 1.5600 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
DMSO(微量)、メタノール(微量)

化学的性質

化学的特性white or off-white powder or crystals

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 53.3% (8 of 15) of all reports.

Warning

H315 (46.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 15 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 24-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21117

Benzoic acid, 4-(acetylamino)-: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Hazards SummaryAn irritant to the skin, eyes, and respiratory tract; Stable under recommended storage conditions. [MSDSonline]
Reactive GroupAcids, Carboxylic
Reactivity ProfileSimultaneously an amide and a carboxylic acid.
Air and Water ReactionsWater insoluble.

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
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.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29242995
risk_code
36/37/38
化審法
(3)-1450
safety_code
24/25

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 4-(acetylamino)-: ACTIVE
応用分野 · 4 件

用途膵外分泌機能検査のPFD(Pancreatic Function Diagnostant)テストにおける血中のp-アミノ安息香酸を測定する際の標準溶液の調製用。

説明4-Acetamidobenzoic acid (PAcBA) is a naturally occurring acetylated metabolite of 4-aminobenzoic acid and is a component of the antiviral and immunostimulatory drug inosine pranobex (Inosiplex; Isoprinosine; Methisoprinol).

使用immune stimulant (component)

一般的な説明Needles or off-white powder.

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補足説明

定義ChEBI: 4-acetamidobenzoic acid is a amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. It is functionally related to a 4-aminobenzoic acid. It is a conjugate acid of a 4-acetamidobenzoate.

関連反応

81 件

関連ノート

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