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

• ChemBase编号: 26300
• 分子式: C12H17NO2S
• 平均质量: 239.33388
• 单一同位素质量: 239.09799979
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)OC
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)OC)N
• InChI: InChI=1S/C12H17NO2S/c1-3-7-4-5-8-9(6-7)16-11(13)10(8)12(14)15-2/h7H,3-6,13H2,1-2H3
• InChIKey: OAGCBMZNJLDSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Methyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• MDL号: MFCD01114963
• PubChem SID: 160989607
• PubChem CID: 2756429

理论计算性质

• Acid pKa: 18.60006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0605164
• LogD (pH = 7.4): 4.0605164
• Log P: 4.0605164
• 摩尔折射率: 65.6193 cm^3
• 极化性: 24.732508 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false