CAS 19950-97-1 1-Methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid (HCID 14424857)

基本情報

CAS: 19950-97-1
標準SMILES: Cn1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIKey: NXLLJAFDWSUDJZ-UHFFFAOYSA-N
分子式: C9H8N2O3
平均分子量: 192.17 g/mol
単同位体質量: 192.05349212

名称と識別子

優先名称: 1-Methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
IUPAC: 1-methyl-2-oxo-3H-benzimidazole-5-carboxylic acid
現地名: 1-メチル-2-オキソ-2,3-ジヒドロ-1H-1,3-ベンゾジアゾール-5-カルボン酸
英語名: 1H-Benzimidazole-5-carboxylicacid,2,3-dihydro-1-methyl-2-oxo-(9CI)
分子式: C9H8N2O3
分子量: 192.17

名称と別名

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

名称をさらに表示

1-メチル-2-オキソ-2,3-ジヒドロ-1H-1,3-ベンゾジアゾール-5-カルボン酸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

データベース識別子

CAS

物性

構造計算による物性

XLogP: 0.3
極性表面積: 69.6 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 279

物理化学的性質

融点: 300 °C · 300 °C
比重(密度): 1.427 · 1.427±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.57 · 4.57±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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.