ethyl 2-chloro-3-methylpyridine-4-carboxylate

• ChemBase ID: 294244
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O=C(OCC)c1ccnc(Cl)c1C
• Canonical SMILES: Cc1c(ccnc1Cl)C(=O)OCC
• InChI: InChI=1S/C9H10ClNO2/c1-3-13-9(12)7-4-5-11-8(10)6(7)2/h4-5H,3H2,1-2H3
• InChIKey: XYEFRKCXSJVAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3-methylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-3-methylpyridine-4-carboxylate
• Synonyms: Ethyl 2-chloro-3-methylisonicotinate

Database IDs

• CAS Number: 301666-92-2
• PubChem SID: 180679775
• PubChem CID: 2762478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4535
• LogD (pH = 7.4): 2.4535015
• Log P: 2.4535015
• Molar Refractivity: 51.5823 cm^3
• Polarizability: 19.437075 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%