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

• ChemBase ID: 271795
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: c12n(c(cn1)C=O)cccn2
• Canonical SMILES: O=Cc1cnc2n1cccn2
• InChI: InChI=1S/C7H5N3O/c11-5-6-4-9-7-8-2-1-3-10(6)7/h1-5H
• InChIKey: AGFLIUIEUMXSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027563
• PubChem SID: 164327705
• PubChem CID: 404535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5603417
• LogD (pH = 7.4): -0.5602034
• Log P: -0.56020164
• Molar Refractivity: 41.2511 cm^3
• Polarizability: 14.337307 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.202

Product Information

• Purity: 95%