ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate

• ChemBase ID: 54116
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1(c(nc(c(c1)C#N)Cl)C)C(=O)OCC
• Canonical SMILES: Cc1nc(Cl)c(cc1C(=O)OCC)C#N
• InChI: InChI=1S/C10H9ClN2O2/c1-3-15-10(14)8-4-7(5-12)9(11)13-6(8)2/h4H,3H2,1-2H3
• InChIKey: QXZBVLFURRXJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate
• Synonyms: Ethyl 6-chloro-5-cyano-2-methylnicotinate

Database IDs

• MDL Number: MFCD00179894
• PubChem SID: 162058879
• PubChem CID: 2786689

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: 21.318773 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%