dipotassium 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate

• ChemBase编号: 112381
• 分子式: C23H14K2O6
• 平均质量: 464.55026
• 单一同位素质量: 464.00645153
• SMILES: [K+].[K+].Oc1c(cc2ccccc2c1Cc1c2ccccc2cc(C(=O)[O-])c1O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C23H16O6.2K/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);;/q;2*+1/p-2
• InChIKey: TXJHTNYUHQATPI-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: dipotassium 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate
• IUPAC传统名: dipotassium ion pamoate(2-)
• 别名: PAMOIC ACID POTASSIUM SALT

登记号

• PubChem SID: 162106666
• PubChem CID: 54702488

理论计算性质

• Acid pKa: 2.3815763
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5700001
• LogD (pH = 7.4): -0.95232564
• Log P: 6.0520287
• 摩尔折射率: 128.844 cm^3
• 极化性: 42.374653 Å^3
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05223672

MP Biomedicals Rare Chemical collection