3-ethoxy-2H,3H-imidazo[1,2-a]pyridine-8-carbonitrile hydrochloride

• ChemBase ID: 55868
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: c1cn2c(=NCC2OCC)c(c1)C#N.Cl
• Canonical SMILES: CCOC1CN=c2n1cccc2C#N.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c1-2-14-9-7-12-10-8(6-11)4-3-5-13(9)10;/h3-5,9H,2,7H2,1H3;1H
• InChIKey: BBCHFKMFQXFKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2H,3H-imidazo[1,2-a]pyridine-8-carbonitrile hydrochloride
• IUPAC Traditional name: 3-ethoxy-2H,3H-imidazo[1,2-a]pyridine-8-carbonitrile hydrochloride
• Synonyms: 3-Ethoxy-2,3-dihydroimidazo[1,2-a]pyridine-8-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD19103507
• PubChem SID: 162060631
• PubChem CID: 56773821

CALCULATED PROPERTIES

• Acid pKa: 18.322292
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76004875
• LogD (pH = 7.4): 0.7602176
• Log P: 0.76021975
• Molar Refractivity: 53.9081 cm^3
• Polarizability: 19.617813 Å^3
• Polar Surface Area: 48.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false