methyl 4-hydroxypyridine-3-carboxylate

• ChemBase ID: 797672
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: O(C(=O)c1c(ccnc1)O)C
• Canonical SMILES: COC(=O)c1cnccc1O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h2-4H,1H3,(H,8,9)
• InChIKey: IHBXKOZLARNEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxypyridine-3-carboxylate
• Synonyms: Methyl 4-hydroxynicotinate

Database IDs

• CAS Number: 67367-24-2

CALCULATED PROPERTIES

• Acid pKa: 10.331593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1053324
• LogD (pH = 7.4): 1.1049811
• Log P: 1.1054851
• Molar Refractivity: 37.9073 cm^3
• Polarizability: 14.51798 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%