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

• ChemBase ID: 798111
• Molecular Formular: C10H10N2Na2O6S2++
• Molecular Mass: 364.30574
• Monoisotopic Mass: 363.97756661
• SMILES: [Na+].[Na+].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.[Na+].[Na+]
• InChI: InChI=1S/C10H10N2O6S2.2Na/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);;/q;2*+1
• InChIKey: VPQLWVZIXQYZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5,6-diaminonaphthalene-1,3-disulfonic acid
• IUPAC Traditional name: disodium 5,6-diaminonaphthalene-1,3-disulfonic acid
• Synonyms: 5,6-diamino-1,3-Naphthalenedisulfonic acid disodium salt

Database IDs

• CAS Number: 155618-38-5

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%