methyl 3-(chloromethyl)pyridine-2-carboxylate

• ChemBase ID: 814438
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O(C(=O)c1c(cccn1)CCl)C
• Canonical SMILES: COC(=O)c1ncccc1CCl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)7-6(5-9)3-2-4-10-7/h2-4H,5H2,1H3
• InChIKey: WXAAAIBGUPJZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chloromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(chloromethyl)pyridine-2-carboxylate
• Synonyms: methyl 3-(chloromethyl)picolinate

Database IDs

• CAS Number: 1196146-77-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5320207
• LogD (pH = 7.4): 1.5321412
• Log P: 1.5321428
• Molar Refractivity: 45.4213 cm^3
• Polarizability: 17.576525 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%