2-phenylimidazo[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 239586
• Molecular Formular: C13H9N3O
• Molecular Mass: 223.23006
• Monoisotopic Mass: 223.07456192
• SMILES: c12nc(c(n1cccn2)C=O)c1ccccc1
• Canonical SMILES: O=Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C13H9N3O/c17-9-11-12(10-5-2-1-3-6-10)15-13-14-7-4-8-16(11)13/h1-9H
• InChIKey: PEDHZELVODHMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylimidazo[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-phenylimidazo[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-phenylimidazo[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• CAS Number: 74944-29-9
• MDL Number: MFCD06255242
• PubChem SID: 164295496
• PubChem CID: 4737024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4728507
• LogD (pH = 7.4): 1.4728738
• Log P: 1.472874
• Molar Refractivity: 66.0153 cm^3
• Polarizability: 25.276987 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%