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

• ChemBase ID: 292447
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O=C(OCC)c1c(Cl)ncc(C)c1
• Canonical SMILES: CCOC(=O)c1cc(C)cnc1Cl
• InChI: InChI=1S/C9H10ClNO2/c1-3-13-9(12)7-4-6(2)5-11-8(7)10/h4-5H,3H2,1-2H3
• InChIKey: OIYWVCXXWPZXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-5-methylpyridine-3-carboxylate
• Synonyms: Ethyl 2-chloro-5-methylnicotinate

Database IDs

• CAS Number: 894074-85-2
• PubChem SID: 180677978
• PubChem CID: 52911100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4534998
• LogD (pH = 7.4): 2.4535015
• Log P: 2.4535015
• Molar Refractivity: 51.5823 cm^3
• Polarizability: 19.450851 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%