3-(propan-2-yl)imidazo[1,5-a]pyridine-1-carbaldehyde

• ChemBase ID: 275854
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(n2c(c1C=O)cccc2)C(C)C
• Canonical SMILES: O=Cc1nc(n2c1cccc2)C(C)C
• InChI: InChI=1S/C11H12N2O/c1-8(2)11-12-9(7-14)10-5-3-4-6-13(10)11/h3-8H,1-2H3
• InChIKey: FHNZCECUGJRYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)imidazo[1,5-a]pyridine-1-carbaldehyde
• IUPAC Traditional name: 3-isopropylimidazo[1,5-a]pyridine-1-carbaldehyde
• Synonyms: 3-(propan-2-yl)imidazo[1,5-a]pyridine-1-carbaldehyde

Database IDs

• MDL Number: MFCD07381139
• PubChem SID: 164331764
• PubChem CID: 28752002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3775165
• LogD (pH = 7.4): 2.1332126
• Log P: 2.1650379
• Molar Refractivity: 56.1776 cm^3
• Polarizability: 21.310497 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.487

Product Information

• Purity: 95%