1-{[(benzyloxy)carbonyl]amino}-2,2-difluorocyclopropane-1-carboxylic acid

• ChemBase编号: 281930
• 分子式: C12H11F2NO4
• 平均质量: 271.2168464
• 单一同位素质量: 271.06561428
• SMILES: C1(C(C1)(F)F)(NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(NC1(CC1(F)F)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H11F2NO4/c13-12(14)7-11(12,9(16)17)15-10(18)19-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,18)(H,16,17)
• InChIKey: PMJPXVCYHODXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(benzyloxy)carbonyl]amino}-2,2-difluorocyclopropane-1-carboxylic acid
• IUPAC传统名: 1-{[(benzyloxy)carbonyl]amino}-2,2-difluorocyclopropane-1-carboxylic acid
• 别名: 1-{[(benzyloxy)carbonyl]amino}-2,2-difluorocyclopropane-1-carboxylic acid

登记号

• MDL号: MFCD16547752
• PubChem SID: 180667461
• PubChem CID: 47003588

理论计算性质

• Acid pKa: 3.623725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23000407
• LogD (pH = 7.4): -1.2321953
• Log P: 2.1024704
• 摩尔折射率: 58.5442 cm^3
• 极化性: 22.784933 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.85

产品相关信息

• 纯度: 95%