N-フェニルアントラニル酸
N-Phenylanthranilic Acid
基本情報
- CAS
91-40-7- 標準SMILES
O=C(O)c1ccccc1Nc1ccccc1- InChIKey
ZWJINEZUASEZBH-UHFFFAOYSA-N- 分子式
- C13H11NO2
- 平均分子量
- 213.23 g/mol
- 単同位体質量
- 213.07897859
概要
Fenamic acid is an aminobenzoic acid that is the N-phenyl derivative of anthranilic acid. It acts as a parent skeleton for the synthesis of several non-steroidal anti-inflammatory drugs. It has a role as a membrane transport modulator. It is an aminobenzoic acid and a secondary amino compound. It is functionally related to an anthranilic acid.
名称と識別子
- 優先名称
- N-Phenylanthranilic Acid
- IUPAC
- 2-anilinobenzoic acid
- 現地名
- N-フェニルアントラニル酸
- 英語名
- N-Phenylanthranilic acid
- 分子式
- C13H11NO2
- 分子量
- 213.23
名称と別名
N-phenylanthranilic acid91-40-7Fenamic acid2-(Phenylamino)benzoic acid2-Anilinobenzoic acidDiphenylamine-2-carboxylic acidPhenylanthranilic acidBenzoic acid, 2-(phenylamino)-2-CarboxydiphenylamineNSC-215211952VN06WBBDTXSID6059025
名称をさらに表示
N-フェニルアントラニル酸2-(フェニルアミノ)安息香酸ジフェニルアミン-o-カルボン酸ジフェニルアミン-2-カルボン酸2-(フェニルアミノ)ベンゼンカルボン酸o-アニリノ安息香酸2-アニリノ安息香酸フェナミン酸フェナム酸2-フェニルアミノ安息香酸N‐フェニルアントラニル酸N-フェニルアントラニル酸, 99%2,2'-IMINODIBENZOIC ACIDUDFFDK11111fenamicaciAKOS AU36-M185Vanadium reagento-anilinobenzoicacidphenylanthranilicacid
CHEBI:34756RefChem:598846DTXCID0048717202-066-8o-Anilinobenzoic acidN-Phenyl-o-aminobenzoic acidN-PhenylanthranilicAnthranilic acid, N-phenyl-
データベース識別子
- CAS
91-40-7- PubChem CID
- 4386
- DTXSID
DTXSID6059025- ChEMBL
CHEMBL23832- ChEBI
CHEBI:34756- UNII
- 952VN06WBB
- EC Number
- 202-066-8
- Nikkaji
- J4.339G
物性
構造計算による物性
- XLogP
- 4.4
- 極性表面積
- 49.3 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
- 3
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 236
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Aminobenzoic Acids
SpringerMaterials PropertiesAngular frequency
LogP3.52
Vapor Pressure0.00000238 [mmHg]
Physical DescriptionSolid; [Merck Index] Off-white powder; [Alfa Aesar MSDS]
Collision Cross Section144.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 182 · 182-185 °C (lit.)
- 沸点
- 353.22 °C · 353.22°C (rough estimate)
- 比重(密度)
- 1.1544 · 1.1544 (rough estimate)
- 屈折率
- 1.57 · 1.5700 (estimate)
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 125 mg/mL · DMSO: 125 mg/mL (586.22 mM)
- 酸解離定数(Pka)
- 5.28 · pKa 5.28(5–10%aq. acetone t=25±0.1 I=0.11) (Uncertain)
- 外見
- 微粉
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): 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 45 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
Chemical: Benzoic acid, 2-(phenylamino)-
Benzoic acid, 2-(phenylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses renal changes (tubules and glomeruli) and proteinuria in 7-day intermittent oral studies of rats; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Diphenylamine. See Benzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CB3730000
- 毒性
- LD50 ipr-mus: 235 mg/kg RPTOAN 37,105,74
- hs_code
- 29224995
- risk_code
- 36/37/38
- 化審法
- (3)-3001
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- ストレージクラス
化学と産業
薬理情報
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
A class of drugs that act by selective inhibition of calcium influx through cellular membranes.
用途と製造
Uses
Used to detect vanadium in steel; [Merck Index] Has chloride and potassium channel-blocking activity. [ChemIDplus]
Metal Extraction and Refining [Category: Industry]
General Manufacturing InformationBenzoic acid, 2-(phenylamino)-: ACTIVE
応用分野
使用N-Phenylanthranilic acid is used in biological studies for inhibitors of aldo-keto reductase 1C3 based on N-phenyl-aminobenzoates.
調製方法
純化方法Crystallise the acid from EtOH (5mL/g) or AcOH (2mL/g) by adding hot water (1mL/g). [Beilstein 14 IV 1019.]
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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