ethyl 2-chloro-3-cyano-6-methylpyridine-4-carboxylate

• ChemBase ID: 84255
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1c(c(c(cc1C)C(=O)OCC)C#N)Cl
• Canonical SMILES: CCOC(=O)c1cc(C)nc(c1C#N)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-3-15-10(14)7-4-6(2)13-9(11)8(7)5-12/h4H,3H2,1-2H3
• InChIKey: XUXBHWPRQGVLRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3-cyano-6-methylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-3-cyano-6-methylpyridine-4-carboxylate
• Synonyms: Ethyl 2-chloro-3-cyano-6-methylisonicotinate

Database IDs

• CAS Number: 40108-12-1
• MDL Number: MFCD00023416
• PubChem SID: 162071371
• PubChem CID: 142408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9275465
• LogD (pH = 7.4): 1.9275465
• Log P: 1.9275465
• Molar Refractivity: 56.8542 cm^3
• Polarizability: 21.317501 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%