methyl 2-chloro-6-methylpyridine-3-carboxylate

• ChemBase ID: 53959
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1c(nc(c(c1)C(=O)OC)Cl)C
• Canonical SMILES: COC(=O)c1ccc(nc1Cl)C
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-4-6(7(9)10-5)8(11)12-2/h3-4H,1-2H3
• InChIKey: SHKDOGHJQHIIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-6-methylpyridine-3-carboxylate
• Synonyms: 2-Chloro-6-methyl-nicotinic acid methyl ester; Methyl 2-chloro-6-methylpyridine-3-carboxylate; 2-Chloro-3-(methoxycarbonyl)-6-methylpyridine; Methyl 2-chloro-6-methylnicotinate; methyl 2-chloro-6-methylpyridine-3-carboxylate

Database IDs

• CAS Number: 53277-47-7
• MDL Number: MFCD11845763
• PubChem SID: 162058722
• PubChem CID: 13055804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7146385
• LogD (pH = 7.4): 1.7146423
• Log P: 1.7146424
• Molar Refractivity: 46.384 cm^3
• Polarizability: 17.626997 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%