methyl 4-hydroxypyridine-2-carboxylate

• ChemBase ID: 287571
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: O=C(OC)c1nccc(O)c1
• Canonical SMILES: COC(=O)c1cc(O)ccn1
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)6-4-5(9)2-3-8-6/h2-4H,1H3,(H,8,9)
• InChIKey: QCPCORWMMFZMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxypyridine-2-carboxylate
• Synonyms: Methyl 4-hydroxypicolinate

Database IDs

• CAS Number: 473269-77-1
• MDL Number: MFCD12025998
• PubChem SID: 180673102
• PubChem CID: 13523696

CALCULATED PROPERTIES

• Acid pKa: 9.769125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6412225
• LogD (pH = 7.4): 0.639518
• Log P: 0.64133537
• Molar Refractivity: 37.5353 cm^3
• Polarizability: 14.521831 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%