3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitrobenzoic acid

• ChemBase编号: 181640
• 分子式: C12H14N2O8
• 平均质量: 314.24816
• 单一同位素质量: 314.07501542
• SMILES: C1(C(C(C(O1)CO)O)O)Nc1cc([N+](=O)[O-])cc(C(=O)O)c1
• Canonical SMILES: OCC1OC(C(C1O)O)Nc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O8/c15-4-8-9(16)10(17)11(22-8)13-6-1-5(12(18)19)2-7(3-6)14(20)21/h1-3,8-11,13,15-17H,4H2,(H,18,19)
• InChIKey: NTYQLZCIRRRKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitrobenzoic acid
• IUPAC传统名: 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitrobenzoic acid

登记号

• PubChem SID: 164237550
• PubChem CID: 3819212

理论计算性质

• Acid pKa: 4.3735547
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -1.896072
• LogD (pH = 7.4): -3.6483278
• Log P: -0.7400362
• 摩尔折射率: 72.5323 cm^3
• 极化性: 27.05824 Å^3
• 极化表面积: 165.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds