ethyl 8-chloro-6-cyanoimidazo[1,2-a]pyridine-2-carboxylate

• ChemBase ID: 51008
• Molecular Formular: C11H8ClN3O2
• Molecular Mass: 249.65312
• Monoisotopic Mass: 249.03050419
• SMILES: n1c2n(cc1C(=O)OCC)cc(cc2Cl)C#N
• Canonical SMILES: CCOC(=O)c1cn2c(n1)c(Cl)cc(c2)C#N
• InChI: InChI=1S/C11H8ClN3O2/c1-2-17-11(16)9-6-15-5-7(4-13)3-8(12)10(15)14-9/h3,5-6H,2H2,1H3
• InChIKey: RQTDAHILIVGEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-chloro-6-cyanoimidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 8-chloro-6-cyanoimidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: 8-Chloro-6-cyano-2-(ethoxycarbonyl)imidazo[1,2-a]pyridine; Ethyl 8-chloro-6-cyanoimidazo[1,2-a]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD14584828
• PubChem SID: 162055771
• PubChem CID: 50853187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7648685
• LogD (pH = 7.4): 1.7658135
• Log P: 1.7658255
• Molar Refractivity: 62.8647 cm^3
• Polarizability: 23.38562 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 190 °C; 189-190°C

Safety Information

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

Product Information

• Purity: >95%