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

• ChemBase编号: 234794
• 分子式: C14H21NO2S
• 平均质量: 267.38704
• 单一同位素质量: 267.12929992
• SMILES: c1(sc2c(c1N)CCC(C2)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C14H21NO2S/c1-14(2,3)8-5-6-9-10(7-8)18-12(11(9)15)13(16)17-4/h8H,5-7,15H2,1-4H3
• InChIKey: BIPFQDJTLXZSBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06337014
• PubChem SID: 164290704
• PubChem CID: 5010282

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6140256
• LogD (pH = 7.4): 4.6140256
• Log P: 4.6140256
• 摩尔折射率: 75.2672 cm^3
• 极化性: 28.391655 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: 153 - 155°C
• 疏水性(logP): 5.281

产品相关信息

• 纯度: 95%