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

• ChemBase ID: 41995
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1(cn2c(cc1)nc(c2)C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)c1cn2c(n1)ccc(c2)C#N
• InChI: InChI=1S/C11H9N3O2/c1-2-16-11(15)9-7-14-6-8(5-12)3-4-10(14)13-9/h3-4,6-7H,2H2,1H3
• InChIKey: IZFWEISJHSMCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-cyanoimidazo[1,2-a]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-cyanoimidazo[1,2-a]pyridine-2-carboxylate
• Synonyms: Ethyl 6-cyanoimidazo[1,2-a]pyridine-2-carboxylate

Database IDs

• CAS Number: 214958-33-5
• MDL Number: MFCD06739178
• PubChem SID: 162046758
• PubChem CID: 10512851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.154168
• LogD (pH = 7.4): 1.1616842
• Log P: 1.1617808
• Molar Refractivity: 58.0599 cm^3
• Polarizability: 21.422953 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 180 °C; 177-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%