5,6-diaminonaphthalene-1,3-disulfonic acid

• ChemBase ID: 798219
• Molecular Formular: C10H10N2O6S2
• Molecular Mass: 318.3262
• Monoisotopic Mass: 317.99802805
• SMILES: c1cc2c(c(c1N)N)cc(cc2S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Nc1c(N)ccc2c1cc(cc2S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H10N2O6S2/c11-8-2-1-6-7(10(8)12)3-5(19(13,14)15)4-9(6)20(16,17)18/h1-4H,11-12H2,(H,13,14,15)(H,16,17,18)
• InChIKey: KHEHRJJAWUJGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diaminonaphthalene-1,3-disulfonic acid
• IUPAC Traditional name: 5,6-diaminonaphthalene-1,3-disulfonic acid
• Synonyms: 5,6-diaminoNaphthalene-1,3-disulphonic acid

Database IDs

• CAS Number: 73692-57-6

CALCULATED PROPERTIES

• Acid pKa: -2.9107437
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.6277776
• LogD (pH = 7.4): -5.0758624
• Log P: -1.1960179
• Molar Refractivity: 73.154 cm^3
• Polarizability: 29.410166 Å^3
• Polar Surface Area: 160.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%