Methyl 2-amino-5-bromobenzoate (HCID 736224)

概要

structure in first source

名称と識別子

優先名称: Methyl 2-amino-5-bromobenzoate
IUPAC: methyl 2-amino-5-bromobenzoate
現地名: 5-ブロモアントラニル酸メチル
英語名: METHYL 2-AMINO-5-BROMOBENZOATE
分子式: C8H8BrNO2
分子量: 230.06

名称と別名

Methyl 2-amino-5-bromobenzoate52727-57-8DTXSID90352969RefChem:157289DTXCID80304033610-890-8Methyl 5-BromoanthranilateMFCD001447612-Amino-5-bromobenzoic Acid Methyl Estermethyl 2-amino-5-bromo-benzoate5-Bromoanthranilic Acid Methyl EsterBenzoic acid, 2-amino-5-bromo-, methyl ester

名称をさらに表示

5-ブロモアントラニル酸メチル2-アミノ-5-ブロモ安息香酸メチル2-アミノ-5-ブロモ安息香酸メチル,2-アミノ-5-ブロモ安息香酸メチル, 98%メチル 2-アミノ-5-ブロモベンゾアートメチル5-ブロモアントラニラートAURORA KA-6223LABOTEST-BB LT004548015-BROMO METHYL ANTHRANILATEMethyl 5-Bromoanthranilate >Methyl 2-aMino-5-broMobenzoate 96%Methyl 2-amino-5-bromobenzoate,98%

2-amino-5-bromo-benzoic acid methyl estermethy 2-amino-5-bromobenzoateBBL019638PS-5220Methyl 5-bromo-2-aminobenzoate2-Amino-5-bromobenzoic Acid Methyl Ester; 5-Bromo-2-aminobenzoic Acid Methyl Ester; 5-Bromoanthranilic Acid Methyl Ester; Methyl 2-Amino-5-bromobenzoate; Methyl 5-Bromo-2-aminobenzoate; Methyl 5-BromoanthranilateFT-0601341methyl-5-bromoanthranilate

データベース識別子

CAS: 52727-57-8
PubChem CID: 736224
DTXSID: DTXSID90352969
EC Number: 610-890-8
Nikkaji: J1.053.015F

物性

構造計算による物性

XLogP: 3.4
極性表面積: 52.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 72 · 72-74 °C(lit.)
沸点: 286.3 · 286.3±20.0 °C(Predicted)
比重(密度): 1.578 · 1.578±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO、メタノール
酸解離定数(Pka): 1.76 · 1.76±0.10(Predicted)
外見: 個体
色: 白い
水溶解度: 水に溶ける。
BRN: 972720 · 972720
InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKey: QVNYNHCNNGKULA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Br)=CC=C1N
CAS データベース: 52727 · 52727-57-8(CAS DataBase Reference)

化学的性質

化学的特性White to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.9%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

安全データ

wgk: 3
hs_code: 29224999
risk_code: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-36-37/39
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 · 3 件

用途有機合成原料。

使用Methyl 2-amino-5-bromobenzoate acts as a potential PqsD inhibitor against pseudomonas aeruginosa infections. It is also used in the preparation of hepatitis C virus NS5b RNA polymerase inhibitors. It is involved in plant growth-regulator activity.

一般的な説明Molecules of methyl 2-amino-5-bromobenzoate are linked by N-H...O bonds and consists of zigzag chains running along the b-axis direction. The nonlinear optical single crystal of M2A5B grown by Sankaranarayanan-Ramasamy (SR) Unidirectional growth method shows good optical transparency and mechanical stability.