ethyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase编号: 26307
• 分子式: C12H17NO2S
• 平均质量: 239.33388
• 单一同位素质量: 239.09799979
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C12H17NO2S/c1-2-15-12(14)10-8-6-4-3-5-7-9(8)16-11(10)13/h2-7,13H2,1H3
• InChIKey: XTUHIGALMIGZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• 别名: ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate; Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta-[b]thiophene-3-carboxylate; ethyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

登记号

• CAS号: 40106-13-6
• MDL号: MFCD00216932
• PubChem SID: 160989614
• PubChem CID: 292644

理论计算性质

• Acid pKa: 18.617495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.130305
• LogD (pH = 7.4): 4.130305
• Log P: 4.130305
• 摩尔折射率: 65.8193 cm^3
• 极化性: 24.73253 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.523

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%