4-amino-5-hydroxynaphthalene-1,7-disulfonic acid

• ChemBase ID: 798099
• Molecular Formular: C10H9NO7S2
• Molecular Mass: 319.31096
• Monoisotopic Mass: 318.98204363
• SMILES: c1c(c2c(cc1S(=O)(=O)O)c(ccc2N)S(=O)(=O)O)O
• Canonical SMILES: Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO7S2/c11-7-1-2-9(20(16,17)18)6-3-5(19(13,14)15)4-8(12)10(6)7/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
• InChIKey: ZUQOBHTUMCEQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid
• IUPAC Traditional name: 4-amino-5-hydroxynaphthalene-1,7-disulfonic acid
• Synonyms: 1-amino-8-naphthol-4,6-disulfonic acid

Database IDs

• CAS Number: 130-23-4

CALCULATED PROPERTIES

• Acid pKa: -3.6134996
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.5448093
• LogD (pH = 7.4): -4.590581
• Log P: -2.2139745
• Molar Refractivity: 70.4345 cm^3
• Polarizability: 28.918364 Å^3
• Polar Surface Area: 154.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%