메틸1H-벤즈이미다졸-5-카르복실레이트

methyl 1H-1,3-benzodiazole-5-carboxylate

HCID 2779733CAS 26663-77-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc2nc[nH]c2c1
InChIKey: WJHHIVYNOVTVGY-UHFFFAOYSA-N
분자식: C9H8N2O2
평균 분자량: 176.17 g/mol
단동위원소 질량: 176.0585775

이름 및 식별자

우선 이름: methyl 1H-1,3-benzodiazole-5-carboxylate
IUPAC: methyl 3H-benzimidazole-5-carboxylate
현지명: 메틸1H-벤즈이미다졸-5-카르복실레이트
영어명: Methyl Benzimidazole-5-carboxylate
분자식: C9H8N2O2
분자량: 176.17

이름 및 동의어

methyl 1H-1,3-benzodiazole-5-carboxylateRefChem:812809849-255-726663-77-4METHYL BENZIMIDAZOLE-5-CARBOXYLATEMethyl 1H-benzimidazole-5-carboxylateMETHYL 1H-BENZO[D]IMIDAZOLE-5-CARBOXYLATE1H-Benzimidazole-5-carboxylic acid methyl estermethyl 3H-benzimidazole-5-carboxylateMFCD03407310methyl 1H-benzo[d]imidazole-6-carboxylate1H-Benzimidazole-5-carboxylicacidmethylester

이름 더 보기

메틸1H-벤즈이미다졸-5-카르복실레이트AKOS BBS-00000245Benzimidazole-5-methyl formate5-(Methoxycarbonyl)benziMidazoleMethyl 5-BenziMidazolecarboxylateMethylBenzimidazole-5-carboxylate>METHYL 1H-BENZIMIDAZOLE-5-CARBOXYLATE

1H-Benzimidazole-5-carboxylic acid, methyl esterMaybridge4_0026831H-benzoimidazole-5-carboxylic acid methyl ester5-MethoxycarbonylbenzimidazoleSCHEMBL1379298SCHEMBL1379300SCHEMBL28305969SCHEMBL29465824

데이터베이스 식별자

CAS: 26663-77-4
PubChem CID: 2779733
DTXSID: DTXSID80381526
EC Number: 849-255-7
Nikkaji: J582.740J

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 55 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 208

물리화학적 성질

녹는점: 139 °C · 139 °C
끓는 점: 416.2 · 416.2±18.0 °C(Predicted)
밀도: 1.324 · 1.324±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 11.67 · 11.67±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-8(4-6)11-5-10-7/h2-5H,1H3,(H,10,11)
InChIKey: WJHHIVYNOVTVGY-UHFFFAOYSA-N
SMILES: C1NC2=CC(C(OC)=O)=CC=C2N=1

안전 및 규제

GHS 분류

GHS Classification · 4건

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2933998090
hazard_code: Xi
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도Methyl Benzimidazole-5-carboxylate can be used as an intermediate used for the synthesis of a number of bioisosteric benzimidazoles as inhibitors of human cytosolic phospholipase A2α.