2-(pyrrolidin-1-yl)imidazo[1,2-a]pyridine-3-carbaldehyde

• ChemBase ID: 234256
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(nc2n(c1C=O)cccc2)N1CCCC1
• Canonical SMILES: O=Cc1c(nc2n1cccc2)N1CCCC1
• InChI: InChI=1S/C12H13N3O/c16-9-10-12(14-6-3-4-7-14)13-11-5-1-2-8-15(10)11/h1-2,5,8-9H,3-4,6-7H2
• InChIKey: CMLWJSZJQYBNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
• Synonyms: 2-pyrrolidin-1-ylimidazo[1,2-a]pyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD06357421
• PubChem SID: 164290166
• PubChem CID: 3852845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4971455
• LogD (pH = 7.4): 1.5003113
• Log P: 1.5003518
• Molar Refractivity: 64.681 cm^3
• Polarizability: 22.967382 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 179°C
• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%