methyl 6-(chloromethyl)pyridine-3-carboxylate

• ChemBase ID: 816111
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(ccc(c1)C(=O)OC)CCl
• Canonical SMILES: COC(=O)c1ccc(nc1)CCl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
• InChIKey: UAYKHVMBFFBZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(chloromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(chloromethyl)pyridine-3-carboxylate
• Synonyms: 2-CHLOROMETHYLPYRIDINE-5-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 49668-90-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4275222
• LogD (pH = 7.4): 1.4277613
• Log P: 1.4277643
• Molar Refractivity: 45.2711 cm^3
• Polarizability: 17.571798 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%