4-amino-6-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 294447
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: O=C(O)c1cnc(O)cc1N
• Canonical SMILES: Oc1ncc(c(c1)N)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c7-4-1-5(9)8-2-3(4)6(10)11/h1-2H,(H,10,11)(H3,7,8,9)
• InChIKey: IBGMXBPYONRWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-amino-6-hydroxypyridine-3-carboxylic acid
• Synonyms: 4-Amino-6-hydroxynicotinic acid

Database IDs

• CAS Number: 85145-48-8
• MDL Number: MFCD09834736
• PubChem SID: 180679978
• PubChem CID: 15578041

CALCULATED PROPERTIES

• Acid pKa: 4.562644
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.49126333
• LogD (pH = 7.4): -2.2595892
• Log P: 0.5251225
• Molar Refractivity: 38.1521 cm^3
• Polarizability: 13.637173 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%