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

• ChemBase ID: 43369
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1(c(nc(c(c1)C(=O)OCC)Cl)C)C#N
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1Cl)C
• InChI: InChI=1S/C10H9ClN2O2/c1-3-15-10(14)8-4-7(5-12)6(2)13-9(8)11/h4H,3H2,1-2H3
• InChIKey: VDAPYXHAXWXNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-cyano-6-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-5-cyano-6-methylpyridine-3-carboxylate
• Synonyms: Ethyl 2-chloro-5-cyano-6-methylnicotinate; Ethyl 2-chloro-5-cyano-6-methylpyridine-3-carboxylate; 6-Chloro-5-(ethoxycarbonyl)-2-methylnicotinonitrile; 2-Chloro-5-cyano-3-(ethoxycarbonyl)-6-methylpyridine

Database IDs

• MDL Number: MFCD01565859
• PubChem SID: 162048132
• PubChem CID: 2758816

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: 21.316427 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 °C; 49-51°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%