2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase编号: 60061
• 分子式: C10H10N4O2S
• 平均质量: 250.277
• 单一同位素质量: 250.05244658
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)O)n1nnnc1
• Canonical SMILES: OC(=O)c1c(sc2c1CCCC2)n1cnnn1
• InChI: InChI=1S/C10H10N4O2S/c15-10(16)8-6-3-1-2-4-7(6)17-9(8)14-5-11-12-13-14/h5H,1-4H2,(H,15,16)
• InChIKey: BNYWHMYYSYIHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC传统名: 2-(1,2,3,4-tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• 别名: 2-(1H-tetrazol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid; 2-(1H-Tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

登记号

• MDL号: MFCD03123671
• PubChem SID: 162025802
• PubChem CID: 859124

理论计算性质

• Acid pKa: 3.4516408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16126476
• LogD (pH = 7.4): -1.1898891
• Log P: 2.1993847
• 摩尔折射率: 63.9351 cm^3
• 极化性: 22.645418 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false