sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

• ChemBase编号: 108204
• 分子式: C14H9N2NaO7S
• 平均质量: 372.28523
• 单一同位素质量: 372.00281592
• SMILES: [Na+].Nc1cc(c(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O)S(=O)(=O)[O-]
• Canonical SMILES: Nc1cc(c(c2c1C(=O)c1c(C2=O)c(N)ccc1O)O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H10N2O7S.Na/c15-4-1-2-6(17)10-8(4)14(20)11-9(13(10)19)5(16)3-7(12(11)18)24(21,22)23;/h1-3,17-18H,15-16H2,(H,21,22,23);/q;+1/p-1
• InChIKey: CKMPIIPZKJISCU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC传统名: potassium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate
• 别名: ALIZARIN BRILLIANT BLUE BS; ALIZARIN BLUE G

登记号

• CAS号: 2150-60-9
• PubChem SID: 162094062
• PubChem CID: 23691993

理论计算性质

• Acid pKa: -3.7206595
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.79155105
• LogD (pH = 7.4): 0.70887345
• Log P: 2.6202745
• 摩尔折射率: 84.0144 cm^3
• 极化性: 31.49803 Å^3
• 极化表面积: 183.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05206461

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05211397

MP Biomedicals Rare Chemical collection