ethyl 3-(chloromethyl)pyridine-4-carboxylate

• ChemBase ID: 802175
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: n1cc(c(cc1)C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)c1ccncc1CCl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)8-3-4-11-6-7(8)5-10/h3-4,6H,2,5H2,1H3
• InChIKey: SGFSWXAQYAHSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(chloromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-(chloromethyl)pyridine-4-carboxylate
• Synonyms: 3-(CHLOROMETHYL)-PYRIDINE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 58553-54-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7012385
• LogD (pH = 7.4): 1.7030768
• Log P: 1.7031004
• Molar Refractivity: 50.5419 cm^3
• Polarizability: 19.397436 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%