methyl 3-hydroxypyridine-2-carboxylate

• ChemBase ID: 67486
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(cccn1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ncccc1O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)6-5(9)3-2-4-8-6/h2-4,9H,1H3
• InChIKey: MHKKUZDJUGIOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxypyridine-2-carboxylate
• Synonyms: 3-Hydroxy-2-pyridinecarboxylic acid methyl ester; Methyl 3-hydroxypicolinate; methyl 3-hydroxypyridine-2-carboxylate

Database IDs

• CAS Number: 62733-99-7
• MDL Number: MFCD00661311
• PubChem SID: 162033221
• PubChem CID: 819341

CALCULATED PROPERTIES

• Acid pKa: 9.054856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.290606
• LogD (pH = 7.4): 1.2820076
• Log P: 1.2913353
• Molar Refractivity: 37.5353 cm^3
• Polarizability: 14.526724 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.086

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%