ethyl 2-(chloromethyl)pyridine-4-carboxylate

• ChemBase ID: 802154
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O(C(=O)c1cc(ncc1)CCl)CC
• Canonical SMILES: CCOC(=O)c1ccnc(c1)CCl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)7-3-4-11-8(5-7)6-10/h3-5H,2,6H2,1H3
• InChIKey: PMRRQHHQUVAMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chloromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-(chloromethyl)pyridine-4-carboxylate
• Synonyms: ETHYL 2-(CHLOROMETHYL)ISONICOTINATE

Database IDs

• CAS Number: 10177-22-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7841802
• LogD (pH = 7.4): 1.7845674
• Log P: 1.7845722
• Molar Refractivity: 50.0197 cm^3
• Polarizability: 19.39841 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%