methyl 4-chloro-6-methylpyridine-3-carboxylate

• ChemBase ID: 797161
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O(C(=O)c1c(cc(nc1)C)Cl)C
• Canonical SMILES: COC(=O)c1cnc(cc1Cl)C
• InChI: InChI=1S/C8H8ClNO2/c1-5-3-7(9)6(4-10-5)8(11)12-2/h3-4H,1-2H3
• InChIKey: VAKBQHRUUZLSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-chloro-6-methylpyridine-3-carboxylate
• Synonyms: Methyl 4-chloro-6-Methylnicotinate; 4-CHLORO-6-METHYL-NICOTINIC ACID METHYL ESTER

Database IDs

• CAS Number: 53277-47-7; 886372-05-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4917231
• LogD (pH = 7.4): 1.4944305
• Log P: 1.4944652
• Molar Refractivity: 45.3227 cm^3
• Polarizability: 17.570906 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%