sodium 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 798189
• Molecular Formular: C10H9NNaO7S2+
• Molecular Mass: 342.30073
• Monoisotopic Mass: 341.97181291
• SMILES: [Na+].c1(cc2c(c(c1)O)cc(c(c2)S(=O)(=O)O)N)S(=O)(=O)O
• Canonical SMILES: Oc1cc(cc2c1cc(N)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C10H9NO7S2.Na/c11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);/q;+1
• InChIKey: IYLBHLMEOLOIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: sodium 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 3-amino-5-hydroxy-2,7-Naphthalenedisulfonic acid monosodium salt

Database IDs

• CAS Number: 61702-42-9

CALCULATED PROPERTIES

• Acid pKa: -3.9952312
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.5512424
• LogD (pH = 7.4): -4.592622
• Log P: -2.1307669
• Molar Refractivity: 70.4345 cm^3
• Polarizability: 28.914083 Å^3
• Polar Surface Area: 154.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%