methyl 5-(chloromethyl)pyridine-3-carboxylate

• ChemBase ID: 802164
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O(C(=O)c1cc(cnc1)CCl)C
• Canonical SMILES: COC(=O)c1cc(CCl)cnc1
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)7-2-6(3-9)4-10-5-7/h2,4-5H,3H2,1H3
• InChIKey: OPDNESXNNBQNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chloromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(chloromethyl)pyridine-3-carboxylate
• Synonyms: METHYL 5-(CHLOROMETHYL)NICOTINATE

Database IDs

• CAS Number: 562074-61-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3451759
• LogD (pH = 7.4): 1.3462783
• Log P: 1.3462925
• Molar Refractivity: 45.7933 cm^3
• Polarizability: 17.570581 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%