methyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase编号: 21520
• 分子式: C9H11NO2S
• 平均质量: 197.25414
• 单一同位素质量: 197.0510496
• SMILES: c1(c(sc2c1CCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCC2
• InChI: InChI=1S/C9H11NO2S/c1-12-9(11)7-5-3-2-4-6(5)13-8(7)10/h2-4,10H2,1H3
• InChIKey: XUKGZPUAFGAYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• 别名: methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate; Methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]-thiophene-3-carboxylate; 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester

登记号

• CAS号: 184174-80-9
• MDL号: MFCD00625612
• PubChem SID: 160984827
• PubChem CID: 2818378

理论计算性质

• Acid pKa: 18.6219
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8843596
• LogD (pH = 7.4): 2.8843596
• Log P: 2.8843596
• 摩尔折射率: 51.8687 cm^3
• 极化性: 19.24088 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

• 熔点: 149 - 151°C
• 疏水性(logP): 2.876

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%