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

• ChemBase ID: 78480
• Molecular Formular: C10H9NO7S2
• Molecular Mass: 319.31096
• Monoisotopic Mass: 318.98204363
• SMILES: Oc1c2ccc(c(c2cc(c1)S(=O)(=O)O)S(=O)(=O)O)N
• Canonical SMILES: Oc1cc(cc2c1ccc(c2S(=O)(=O)O)N)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO7S2/c11-8-2-1-6-7(10(8)20(16,17)18)3-5(4-9(6)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
• InChIKey: HIVUAOXLSJITPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid
• IUPAC Traditional name: 2-amino-5-hydroxynaphthalene-1,7-disulfonic acid
• Synonyms: 3-Aminonaphthalene-8-hydroxy-4,6-disulphonic acid; 2-amino-5-hydroxyNaphthalene-1,7-disulfonic acid

Database IDs

• CAS Number: 6535-70-2
• MDL Number: MFCD03411983
• PubChem SID: 162043247
• PubChem CID: 81024

CALCULATED PROPERTIES

• Acid pKa: -3.9683096
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.545959
• LogD (pH = 7.4): -4.576143
• Log P: -2.1043878
• Molar Refractivity: 70.4345 cm^3
• Polarizability: 28.918112 Å^3
• Polar Surface Area: 154.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%