methyl 6-oxo-1,6-dihydropyridine-3-carboxylate hydrochloride

• ChemBase ID: 266102
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: c1(c[nH]c(=O)cc1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(=O)[nH]c1.Cl
• InChI: InChI=1S/C7H7NO3.ClH/c1-11-7(10)5-2-3-6(9)8-4-5;/h2-4H,1H3,(H,8,9);1H
• InChIKey: HNNMWZMPGITFRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-1,6-dihydropyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 6-oxo-1H-pyridine-3-carboxylate hydrochloride
• Synonyms: methyl 6-oxo-1,6-dihydropyridine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD15209586
• PubChem SID: 164322012
• PubChem CID: 47002586

CALCULATED PROPERTIES

• Acid pKa: 10.744243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16885903
• LogD (pH = 7.4): -0.16903096
• Log P: -0.16885684
• Molar Refractivity: 38.8136 cm^3
• Polarizability: 14.453401 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.246

Product Information

• Purity: 95%