2-アミノ-3-メトキシ安息香酸

2-Amino-3-methoxybenzoic acid

HCID 255720

基本情報

CAS: 3177-80-8
標準SMILES: COc1cccc(C(=O)O)c1N
InChIKey: SXOPCLUOUFQBJV-UHFFFAOYSA-N
分子式: C8H9NO3
平均分子量: 167.16 g/mol
単同位体質量: 167.05824315

概要

3-methoxyanthranilic acid is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine. It has a role as a mammalian metabolite. It is an aminobenzoic acid and a member of benzoic acids. It is functionally related to an anthranilic acid. It is a conjugate acid of a 3-methoxyanthranilate.

名称と識別子

優先名称: 2-Amino-3-methoxybenzoic acid
IUPAC: 2-amino-3-methoxybenzoic acid
現地名: 2-アミノ-3-メトキシ安息香酸
英語名: 2-Amino-3-methoxybenzoic acid
分子式: C8H9NO3
分子量: 167.16

名称と別名

2-Amino-3-methoxybenzoic acid3177-80-83-Methoxyanthranilic acidCHEBI:27440DTXSID60292303RefChem:85131DTXCID50243445628-700-7InChI=1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11Benzoic acid, 2-amino-3-methoxy-m-Anisic acid, 2-amino-MFCD00075178

名称をさらに表示

2-アミノ-3-メトキシ安息香酸2-アミノ-m-アニス酸3-メトキシアントラニル酸o-アニシジン-6-カルボン酸3-methoxyantharanilic acidO-ANISIDINE-6-CARBOXYLIC ACIDFluoroestradiol Impurity 12-18F2-AMino-3-Methoxybenzoic acid 98%

2-Amino-m-anisic Acid2-amino-3-methoxy-benzoic acid3-Methoxy-2-aminobenzoic acid2-azanyl-3-methoxy-benzoic acid3-methoxy-anthranilic acidHU74W6CCX94-ETHYL PROPIOPHENONE2-Amino-3-(methyloxy)benzoic acid

データベース識別子

CAS: 3177-80-8
PubChem CID: 255720
DTXSID: DTXSID60292303
ChEBI: CHEBI:27440
UNII: HU74W6CCX9
EC Number: 628-700-7
Nikkaji: J516.182G

物性

構造計算による物性

XLogP: 1.6
極性表面積: 72.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 172

物理化学的性質

融点: 169 · 169-170 °C (lit.)
沸点: 333.9 · 333.9±27.0 °C(Predicted)
比重(密度): 1.303 · 1.303±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 4.82 · 4.82±0.10(Predicted)
外見: 粉
色: 白→黄→茶色
主な用途: ペプチド合成
InChI: InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey: SXOPCLUOUFQBJV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(OC)=C1N
CAS データベース: 3177 · 3177-80-8(CAS DataBase Reference)

化学的性質

化学的特性White to light brown crystals or powder

安全と法規制

GHS分類

GHS Classification · 4 件

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 42 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 InformationBenzoic acid, 2-amino-3-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29225090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用2-Amino-3-methoxybenzoic Acid is used in the preparation of CDK1/cyclin B inhibitors for application towards antitumor treatment. In addition, it is used in the synthesis of Alogliptin, an inhibitor o f dipeptidy peptidase, which aids in the lowering of blood-glucose for potential treatment of diabetes.