methyl 6-hydroxypyridine-3-carboxylate

• ChemBase ID: 92792
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: n1cc(ccc1O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1)O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-6(9)8-4-5/h2-4H,1H3,(H,8,9)
• InChIKey: JTVVPKLHKMKWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-hydroxypyridine-3-carboxylate
• Synonyms: Methyl 6-hydroxynicotinate; 6-Hydroxy-nicotinic acid methyl ester; Methyl 6-hydroxypyridine-3-carboxylate; Methyl 1,6-dihydro-6-oxopyridine-3-carboxylate; Methyl 6-hydroxynicotinate 98%

Database IDs

• CAS Number: 66171-50-4
• MDL Number: MFCD04113616; MFCD08436011
• PubChem SID: 162079490
• PubChem CID: 416343

CALCULATED PROPERTIES

• Acid pKa: 10.32807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.049932
• LogD (pH = 7.4): 1.049437
• Log P: 1.0499426
• Molar Refractivity: 38.2208 cm^3
• Polarizability: 14.521265 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%