6-{[(tert-butoxy)carbonyl]amino}-2,3-difluorobenzoic acid

• ChemBase编号: 801680
• 分子式: C12H13F2NO4
• 平均质量: 273.2327264
• 单一同位素质量: 273.08126434
• SMILES: c1(C(=O)O)c(c(ccc1NC(=O)OC(C)(C)C)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1C(=O)O)F)F)OC(C)(C)C
• InChI: InChI=1S/C12H13F2NO4/c1-12(2,3)19-11(18)15-7-5-4-6(13)9(14)8(7)10(16)17/h4-5H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: VQPYHIGDTIJEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(tert-butoxy)carbonyl]amino}-2,3-difluorobenzoic acid
• IUPAC传统名: 6-[(tert-butoxycarbonyl)amino]-2,3-difluorobenzoic acid
• 别名: 6-[(TERT-BUTOXYCARBONYL)AMINO]-2,3-DIFLUOROBENZOIC ACID

理论计算性质

• Acid pKa: 2.1030822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33010572
• LogD (pH = 7.4): -0.69492126
• Log P: 2.8271937
• 摩尔折射率: 64.0392 cm^3
• 极化性: 23.381247 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%