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

• ChemBase ID: 108204
• Molecular Formular: C14H9N2NaO7S
• Molecular Mass: 372.28523
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: potassium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate
• Synonyms: ALIZARIN BRILLIANT BLUE BS; ALIZARIN BLUE G

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -3.7206595
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 0.79155105
• LogD (pH = 7.4): 0.70887345
• Log P: 2.6202745
• Molar Refractivity: 84.0144 cm^3
• Polarizability: 31.49803 Å^3
• Polar Surface Area: 183.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206461

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05211397

MP Biomedicals Rare Chemical collection