2-hydroxy-5-sulfopyridine-3-carboxylic acid

• ChemBase ID: 41486
• Molecular Formular: C6H5NO6S
• Molecular Mass: 219.172
• Monoisotopic Mass: 218.98375789
• SMILES: S(=O)(=O)(c1cc(c(nc1)O)C(=O)O)O
• Canonical SMILES: OC(=O)c1cc(cnc1O)S(=O)(=O)O
• InChI: InChI=1S/C6H5NO6S/c8-5-4(6(9)10)1-3(2-7-5)14(11,12)13/h1-2H,(H,7,8)(H,9,10)(H,11,12,13)
• InChIKey: ZUWITCSMJULFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-sulfopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-5-sulfopyridine-3-carboxylic acid
• Synonyms: 2-Hydroxy-5-sulfonicotinic acid

Database IDs

• CAS Number: 334708-05-3
• MDL Number: MFCD04973724
• PubChem SID: 162046249
• PubChem CID: 2763978

CALCULATED PROPERTIES

• Acid pKa: -4.7069173
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.8900535
• LogD (pH = 7.4): -5.2337403
• Log P: -1.8370275
• Molar Refractivity: 44.0742 cm^3
• Polarizability: 17.350826 Å^3
• Polar Surface Area: 124.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 °C; 273°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%