1-Methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

HCID 14424857

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 19950-97-1
표준 SMILES: Cn1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIKey: NXLLJAFDWSUDJZ-UHFFFAOYSA-N
분자식: C9H8N2O3
평균 분자량: 192.17 g/mol
단동위원소 질량: 192.05349212

이름 및 식별자

우선 이름: 1-Methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
IUPAC: 1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid
영어명: 1H-Benzimidazole-5-carboxylicacid,2,3-dihydro-1-methyl-2-oxo-(9CI)
분자식: C9H8N2O3
분자량: 192.17

이름 및 동의어

1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acidRefChem:434052852-024-319950-97-11-Methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acidMFCD111316321H-Benzimidazole-5-carboxylic acid, 2,3-dihydro-1-methyl-2-oxo-1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acidCS-01511461H-Benzimidazole-5-carboxylicacid,2,3-dihydro-1-methyl-2-oxo-(9CI)EN300-550341-Methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

이름 더 보기

2-hydroxy-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid2,3-Dihydro-1-methyl-2-oxo-1H-benzimidazole-5-carboxylic acid

1-Methyl-2-oxo-2,3-SCHEMBL1144927SCHEMBL1759317SCHEMBL29670373DTXSID10560140NXLLJAFDWSUDJZ-UHFFFAOYSA-NUAA95097AKOS000210918

데이터베이스 식별자

CAS: 19950-97-1
PubChem CID: 14424857
DTXSID: DTXSID10560140
EC Number: 852-024-3

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 69.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 279

물리화학적 성질

녹는점: 300 °C · 300 °C
밀도: 1.427 · 1.427±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.57 · 4.57±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.