methyl 5-hydroxypyridine-2-carboxylate

• ChemBase ID: 89552
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: Oc1cnc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cn1)O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,1H3
• InChIKey: YYAYXDDHGPXWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-hydroxypyridine-2-carboxylate
• Synonyms: Methyl 5-hydroxypicolinate; Methyl 5-hydroxypicolinate; 5-Hydroxy-2-(methoxycarbonyl)pyridine; Methyl 5-hydroxypyridine-2-carboxylate

Database IDs

• CAS Number: 30766-12-2
• PubChem SID: 162076429
• PubChem CID: 4715126

CALCULATED PROPERTIES

• Acid pKa: 7.856198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.639296
• LogD (pH = 7.4): 0.5142526
• Log P: 0.64133537
• Molar Refractivity: 37.5353 cm^3
• Polarizability: 14.524611 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-197°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%