methyl 5-chloro-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 283384
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(cc(c(=O)[nH]c1C)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)c(=O)[nH]c1C
• InChI: InChI=1S/C8H8ClNO3/c1-4-5(8(12)13-2)3-6(9)7(11)10-4/h3H,1-2H3,(H,10,11)
• InChIKey: ZMXSKCHZAXXARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-2-methyl-6-oxo-1H-pyridine-3-carboxylate
• Synonyms: methyl 5-chloro-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD20232420
• PubChem SID: 180668915
• PubChem CID: 54595749

CALCULATED PROPERTIES

• Acid pKa: 9.55181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6939674
• LogD (pH = 7.4): 0.6912995
• Log P: 0.6940015
• Molar Refractivity: 49.424 cm^3
• Polarizability: 18.198416 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%