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

• ChemBase编号: 26306
• 分子式: C11H15NO2S
• 平均质量: 225.3073
• 单一同位素质量: 225.08234973
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C11H15NO2S/c1-14-11(13)9-7-5-3-2-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
• InChIKey: BDPLKEMLVDUYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• 别名: methyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate; Methyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta-[b]thiophene-3-carboxylate; 2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester

登记号

• MDL号: MFCD01114967
• PubChem SID: 160989613
• PubChem CID: 2756554

理论计算性质

• Acid pKa: 18.625126
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.773497
• LogD (pH = 7.4): 3.773497
• Log P: 3.773497
• 摩尔折射率: 61.0707 cm^3
• 极化性: 22.89977 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 95 - 97°C
• 分配系数: 2.169
• 疏水性(logP): 3.994

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%