methyl 2-hydroxypyridine-3-carboxylate

• ChemBase ID: 54187
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1cnc(c(c1)C(=O)OC)O
• Canonical SMILES: COC(=O)c1cccnc1O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-3-2-4-8-6(5)9/h2-4H,1H3,(H,8,9)
• InChIKey: SILBTMNCGYLTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-hydroxypyridine-3-carboxylate
• Synonyms: 2-Hydroxy-nicotinic acid methyl ester; Methyl 2-oxo-1,2-dihydropyridine-3-carboxylate; 2-Hydroxynicotinic acid methyl ester; Methyl 2-hydroxynicotinate; Methyl 2-hydroxynicotinate

Database IDs

• CAS Number: 10128-91-3; 67383-31-7
• MDL Number: MFCD00661282; MFCD08275055
• PubChem SID: 162058950
• PubChem CID: 579028

CALCULATED PROPERTIES

• Acid pKa: 11.570215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6999336
• LogD (pH = 7.4): 1.6999135
• Log P: 1.6999426
• Molar Refractivity: 38.2208 cm^3
• Polarizability: 14.523651 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%