ethyl 5-chloro-3-cyanopyridine-2-carboxylate

• ChemBase ID: 88956
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n1c(c(cc(c1)Cl)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(cc1C#N)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-2-14-9(13)8-6(4-11)3-7(10)5-12-8/h3,5H,2H2,1H3
• InChIKey: DINJFKOBTCQUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-3-cyanopyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-3-cyanopyridine-2-carboxylate
• Synonyms: 5-Chloro-3-cyano-2-(ethoxycarbonyl)pyridine; Ethyl 5-chloro-3-cyanopicolinate; Ethyl 5-chloro-3-cyanopyridine-2-carboxylate

Database IDs

• MDL Number: MFCD19381741
• PubChem SID: 162075842
• PubChem CID: 66545113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7618495
• LogD (pH = 7.4): 1.7618495
• Log P: 1.7618495
• Molar Refractivity: 50.8294 cm^3
• Polarizability: 19.512955 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110 °C; 109-110°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: >95%