methyl 5-chloro-6-cyanopyridine-3-carboxylate

• ChemBase ID: 61912
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1(C(=O)OC)cc(c(nc1)C#N)Cl
• Canonical SMILES: COC(=O)c1cnc(c(c1)Cl)C#N
• InChI: InChI=1S/C8H5ClN2O2/c1-13-8(12)5-2-6(9)7(3-10)11-4-5/h2,4H,1H3
• InChIKey: FJPBMRJEHLCFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-6-cyanopyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-6-cyanopyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-6-cyanonicotinate

Database IDs

• MDL Number: MFCD18258701
• PubChem SID: 162027651
• PubChem CID: 66545169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6050415
• LogD (pH = 7.4): 1.6050415
• Log P: 1.6050415
• Molar Refractivity: 46.0808 cm^3
• Polarizability: 17.7018 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 71 °C; 70-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%