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

• ChemBase编号: 231502
• 分子式: C13H19NO2S
• 平均质量: 253.36046
• 单一同位素质量: 253.11364985
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)OC(C)C
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)OC(C)C)N
• InChI: InChI=1S/C13H19NO2S/c1-7(2)16-13(15)11-9-5-4-8(3)6-10(9)17-12(11)14/h7-8H,4-6,14H2,1-3H3
• InChIKey: PMEGAOJOWAZQLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00783380
• PubChem SID: 164287412
• PubChem CID: 2850256

理论计算性质

• Acid pKa: 18.587004
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3893304
• LogD (pH = 7.4): 4.3893304
• Log P: 4.3893304
• 摩尔折射率: 70.1857 cm^3
• 极化性: 26.566963 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): 4.792

产品相关信息

• 纯度: 95%