7-aminonaphthalene-1,3-disulfonic acid

• ChemBase ID: 286992
• Molecular Formular: C10H9NO6S2
• Molecular Mass: 303.31156
• Monoisotopic Mass: 302.98712901
• SMILES: Nc1cc2c(cc(cc2cc1)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO6S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
• InChIKey: CMOLPZZVECHXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-aminonaphthalene-1,3-disulfonic acid
• IUPAC Traditional name: 7-aminonaphthalene-1,3-disulfonic acid
• Synonyms: 7-Aminonaphthalene-1,3-disulfonic acid; 7-amino-1,3-Naphthalenedisulfonic acid

Database IDs

• CAS Number: 86-65-7
• MDL Number: MFCD00003991
• PubChem SID: 180672523
• PubChem CID: 6851

CALCULATED PROPERTIES

• Acid pKa: -2.815003
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.848411
• LogD (pH = 7.4): -4.248632
• Log P: -1.6005224
• Molar Refractivity: 68.4536 cm^3
• Polarizability: 28.244373 Å^3
• Polar Surface Area: 134.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%