methyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase编号: 26878
• 分子式: C13H16ClNO3S
• 平均质量: 301.78904
• 单一同位素质量: 301.05394206
• SMILES: c1(c(c2c(s1)CCCCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
• InChI: InChI=1S/C13H16ClNO3S/c1-18-13(17)11-8-5-3-2-4-6-9(8)19-12(11)15-10(16)7-14/h2-7H2,1H3,(H,15,16)
• InChIKey: QHLZGKBAMUAJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• 别名: Methyl 2-[(chloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester

登记号

• MDL号: MFCD01357147
• PubChem SID: 160990185
• PubChem CID: 3864537

理论计算性质

• Acid pKa: 10.032585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3774652
• LogD (pH = 7.4): 4.376517
• Log P: 4.377477
• 摩尔折射率: 75.9865 cm^3
• 极化性: 28.571045 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110 - 112°C
• 疏水性(logP): 4.077

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%