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

개요

structure in first source

이름 및 식별자

우선 이름: Methyl 2-amino-5-bromobenzoate
IUPAC: methyl 2-amino-5-bromobenzoate
영어명: METHYL 2-AMINO-5-BROMOBENZOATE
분자식: C8H8BrNO2
분자량: 230.06

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 72 · 72-74 °C(lit.)
끓는 점: 286.3 · 286.3±20.0 °C(Predicted)
밀도: 1.578 · 1.578±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO및메탄올에 용해됨
산도 계수 (pKa): 1.76 · 1.76±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
수용성: 물에 용해됩니다.
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

화학적 성질

White to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

안전 데이터

wgk: 3
HS 번호: 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
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Methyl 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.

일반 설명Molecules 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.