4,6-dihydroxypyridine-3-carboxylic acid

• ChemBase ID: 45051
• Molecular Formular: C6H5NO4
• Molecular Mass: 155.1082
• Monoisotopic Mass: 155.02185765
• SMILES: c1(c(cc(nc1)O)O)C(=O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)O
• InChI: InChI=1S/C6H5NO4/c8-4-1-5(9)7-2-3(4)6(10)11/h1-2H,(H,10,11)(H2,7,8,9)
• InChIKey: QJLHSJRQOWSNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dihydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4,6-dihydroxypyridine-3-carboxylic acid
• Synonyms: 4,6-Dihydroxynicotinic acid; 4,6-dihydroxypyridine-3-carboxylic acid; 4,6-Dihydroxypyridine-3-carboxylic acid

Database IDs

• CAS Number: 5466-62-6
• MDL Number: MFCD00234168
• PubChem SID: 162049814
• PubChem CID: 54676839

CALCULATED PROPERTIES

• Acid pKa: 3.5135307
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.92917866
• LogD (pH = 7.4): -2.3211532
• Log P: 1.0504832
• Molar Refractivity: 35.4326 cm^3
• Polarizability: 13.157387 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C; 309 - 311 °C; 309-311°C
• Hydrophobicity(logP): 2.07

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%