8-aminonaphthalene-1,6-disulfonic acid

• ChemBase ID: 278031
• Molecular Formular: C10H9NO6S2
• Molecular Mass: 303.31156
• Monoisotopic Mass: 302.98712901
• SMILES: S(=O)(=O)(c1c2c(cc(S(=O)(=O)O)cc2ccc1)N)O
• Canonical SMILES: Nc1cc(cc2c1c(ccc2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO6S2/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
• InChIKey: YDEOXZHCPCPPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-aminonaphthalene-1,6-disulfonic acid
• IUPAC Traditional name: 8-aminonaphthalene-1,6-disulfonic acid
• Synonyms: 8-aminonaphthalene-1,6-disulfonic acid

Database IDs

• CAS Number: 129-91-9
• MDL Number: MFCD00065329
• PubChem SID: 164333941
• PubChem CID: 67217

CALCULATED PROPERTIES

• Acid pKa: -3.6792874
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.2261214
• LogD (pH = 7.4): -4.256782
• Log P: -1.9600946
• Molar Refractivity: 68.4536 cm^3
• Polarizability: 28.245958 Å^3
• Polar Surface Area: 134.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.485

Product Information

• Purity: 95%; 97%