methyl 6-amino-5-hydroxypyridine-3-carboxylate

• ChemBase ID: 801949
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: O(C(=O)c1cc(c(nc1)N)O)C
• Canonical SMILES: COC(=O)c1cnc(c(c1)O)N
• InChI: InChI=1S/C7H8N2O3/c1-12-7(11)4-2-5(10)6(8)9-3-4/h2-3,10H,1H3,(H2,8,9)
• InChIKey: JZZUMLPVFMKHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-hydroxypyridine-3-carboxylate
• Synonyms: METHYL 6-AMINO-5-HYDROXYNICOTINATE

Database IDs

• CAS Number: 1260663-92-0

CALCULATED PROPERTIES

• Acid pKa: 9.198052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09855635
• LogD (pH = 7.4): 0.21228682
• Log P: 0.2210166
• Molar Refractivity: 42.9212 cm^3
• Polarizability: 15.687513 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%