ethyl 5-chloro-2-methylpyridine-3-carboxylate

• ChemBase ID: 292918
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O=C(OCC)c1c(C)ncc(Cl)c1
• Canonical SMILES: Cc1ncc(cc1C(=O)OCC)Cl
• InChI: InChI=1S/C9H10ClNO2/c1-3-13-9(12)8-4-7(10)5-11-6(8)2/h4-5H,3H2,1-2H3
• InChIKey: PTFXNMXWXUGGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-2-methylpyridine-3-carboxylate
• Synonyms: Ethyl 5-chloro-2-methylnicotinate; 5-chloro-2-methyl-nicotinic acid ethyl ester

Database IDs

• CAS Number: 868636-76-4
• PubChem SID: 180678449
• PubChem CID: 53396281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8509688
• LogD (pH = 7.4): 1.8512694
• Log P: 1.8512732
• Molar Refractivity: 50.0713 cm^3
• Polarizability: 19.38857 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%