ethyl 4-(chloromethyl)pyridine-2-carboxylate

• ChemBase ID: 802130
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: n1c(cc(cc1)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccc(c1)CCl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)8-5-7(6-10)3-4-11-8/h3-5H,2,6H2,1H3
• InChIKey: XFAUVXOHOQYTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 196500-05-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.888787
• LogD (pH = 7.4): 1.8889487
• Log P: 1.8889507
• Molar Refractivity: 50.1699 cm^3
• Polarizability: 19.402592 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%