4,5-dihydroxy-3-[2-(pyridin-2-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase编号: 112729
• 分子式: C15H11N3O8S2
• 平均质量: 425.39314
• 单一同位素质量: 424.99875633
• SMILES: Oc1cc(cc2c1c(O)c(/N=N/c1ccccn1)c(c2)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccn1)S(=O)(=O)O
• InChI: InChI=1S/C15H11N3O8S2/c19-10-7-9(27(21,22)23)5-8-6-11(28(24,25)26)14(15(20)13(8)10)18-17-12-3-1-2-4-16-12/h1-7,19-20H,(H,21,22,23)(H,24,25,26)
• InChIKey: MJTZJDRAIFALLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dihydroxy-3-[2-(pyridin-2-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC传统名: 4,5-dihydroxy-3-[2-(pyridin-2-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• 别名: 2-(2-PYRIDYLAZO)CHROMOTROPIC ACID SODIUM SALT

登记号

• PubChem SID: 162106839
• PubChem CID: 14598145

理论计算性质

• Acid pKa: -3.0839581
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -2.2564418
• LogD (pH = 7.4): -2.478315
• Log P: -1.9882295
• 摩尔折射率: 100.1906 cm^3
• 极化性: 38.773514 Å^3
• 极化表面积: 186.81 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 - 05225562

MP Biomedicals Rare Chemical collection