ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 26271
• 分子式: C12H17NO2S
• 平均质量: 239.33388
• 单一同位素质量: 239.09799979
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C12H17NO2S/c1-3-15-12(14)10-8-5-4-7(2)6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
• InChIKey: WSOISFMHBFFWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate; 2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• CAS号: 76981-71-0
• MDL号: MFCD00638882
• PubChem SID: 160989578
• PubChem CID: 2788860

理论计算性质

• Acid pKa: 18.594631
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9727554
• LogD (pH = 7.4): 3.9727554
• Log P: 3.9727554
• 摩尔折射率: 65.7669 cm^3
• 极化性: 24.732521 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

• 熔点: 109 - 111°C
• 分配系数: 2.426
• 疏水性(logP): 4.483

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+%; 96%