4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid

• ChemBase编号: 185025
• 分子式: C13H17NO6
• 平均质量: 283.27718
• 单一同位素质量: 283.10558727
• SMILES: C1(C(C(C(C(O1)C)O)O)O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)
• InChIKey: WOQRPBXJCRJRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid
• IUPAC传统名: 4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid

登记号

• PubChem SID: 164240935
• PubChem CID: 2865125

理论计算性质

• Acid pKa: 4.690715
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.1345376
• LogD (pH = 7.4): -2.9123952
• Log P: -0.26344532
• 摩尔折射率: 69.6264 cm^3
• 极化性: 26.810946 Å^3
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 3
• 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