ethyl 6-chloro-2-methylpyridine-3-carboxylate

• ChemBase ID: 112906
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1(c(nc(cc1)Cl)C)C(=O)OCC
• Canonical SMILES: Cc1nc(Cl)ccc1C(=O)OCC
• InChI: InChI=1S/C9H10ClNO2/c1-3-13-9(12)7-4-5-8(10)11-6(7)2/h4-5H,3H2,1-2H3
• InChIKey: CRQYVOKBIGDOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-2-methylpyridine-3-carboxylate
• Synonyms: ethyl 6-chloro-2-methylpyridine-3-carboxylate; ethyl 6-chloro-2-methylnicotinate

Database IDs

• CAS Number: 31163-12-9
• MDL Number: MFCD11616141
• PubChem SID: 162097659
• PubChem CID: 46221418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0714471
• LogD (pH = 7.4): 2.0714502
• Log P: 2.0714502
• Molar Refractivity: 51.1326 cm^3
• Polarizability: 19.440348 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C

Product Information

• Purity: >97%; 97%; 98%