3-aminonaphthalene-1,5-disulfonic acid

• ChemBase ID: 798100
• Molecular Formular: C10H9NO6S2
• Molecular Mass: 303.31156
• Monoisotopic Mass: 302.98712901
• SMILES: c1c(c2c(cc1)c(cc(c2)N)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O
• InChI: InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
• InChIKey: MTJGVAJYTOXFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminonaphthalene-1,5-disulfonic acid
• IUPAC Traditional name: C acid
• Synonyms: 2-amino-4,8-Naphthalenedisulfonic acid

Database IDs

• CAS Number: 131-27-1

CALCULATED PROPERTIES

• Acid pKa: -3.6453564
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.1468663
• LogD (pH = 7.4): -4.255606
• Log P: -1.7712276
• Molar Refractivity: 68.4536 cm^3
• Polarizability: 28.248175 Å^3
• Polar Surface Area: 134.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%