disodium 3-aminonaphthalene-2,7-disulfonate

• ChemBase ID: 798103
• Molecular Formular: C10H7NNa2O6S2
• Molecular Mass: 347.27522
• Monoisotopic Mass: 346.95101751
• SMILES: c1(cc2c(cc1)cc(c(c2)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Nc1cc2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H9NO6S2.2Na/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
• InChIKey: YCBINYVMSDDQKZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-aminonaphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 3-aminonaphthalene-2,7-disulfonate
• Synonyms: disodium 3-aminoNaphthalene-2,7-disulphonate

Database IDs

• CAS Number: 135-50-2

CALCULATED PROPERTIES

• Acid pKa: -3.8958018
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.2409363
• LogD (pH = 7.4): -4.256979
• Log P: -1.7681352
• Molar Refractivity: 66.2102 cm^3
• Polarizability: 28.046904 Å^3
• Polar Surface Area: 140.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%