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

• ChemBase编号: 26270
• 分子式: C11H15NO2S
• 平均质量: 225.3073
• 单一同位素质量: 225.08234973
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCC(C2)C
• InChI: InChI=1S/C11H15NO2S/c1-6-3-4-7-8(5-6)15-10(12)9(7)11(13)14-2/h6H,3-5,12H2,1-2H3
• InChIKey: YHYBWJHQHFHSSW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01114962
• PubChem SID: 160989577
• PubChem CID: 2756506

理论计算性质

• Acid pKa: 18.60225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6159475
• LogD (pH = 7.4): 3.6159475
• Log P: 3.6159475
• 摩尔折射率: 61.0183 cm^3
• 极化性: 22.899761 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

• 分配系数: 2.085

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%