sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate

• ChemBase ID: 169825
• Molecular Formular: C10H8NNaO7S2
• Molecular Mass: 341.29279
• Monoisotopic Mass: 340.96398788
• SMILES: c1c(cc2c(c1O)c(cc(c2)S(=O)(=O)O)N)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C10H9NO7S2.Na/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);/q;+1/p-1
• InChIKey: QPILZZVXGUNELN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate
• IUPAC Traditional name: sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate
• Synonyms: 1-Amino-8-naphthol-3,6-disulfonic Acid Monosodium Salt; 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic Acid Monosodium Salt; Ash Acid; Sodium 8-Amino-1-naphthol-3,6-disulfonate; H Acid; sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate

Database IDs

• CAS Number: 5460-09-3
• MDL Number: MFCD00036444
• PubChem SID: 162263957
• PubChem CID: 23691040

CALCULATED PROPERTIES

• Acid pKa: -3.7404296
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.532451
• LogD (pH = 7.4): -4.590283
• Log P: -2.228396
• Molar Refractivity: 69.3128 cm^3
• Polarizability: 28.816545 Å^3
• Polar Surface Area: 157.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Grayish Brown Solid
• Melting Point: >300°C (dec.)
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - H012500

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