5,7-dimethylimidazo[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 284128
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c12n(c(cc(n1)C)C)c(cn2)C=O
• Canonical SMILES: O=Cc1cnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C9H9N3O/c1-6-3-7(2)12-8(5-13)4-10-9(12)11-6/h3-5H,1-2H3
• InChIKey: HWIPHTCMCUIBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethylimidazo[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 5,7-dimethylimidazo[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 5,7-dimethylimidazo[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD20502073
• PubChem SID: 180669659
• PubChem CID: 54595876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22945164
• LogD (pH = 7.4): -0.22927243
• Log P: -0.22927015
• Molar Refractivity: 50.9923 cm^3
• Polarizability: 17.85157 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.2

Product Information

• Purity: 95%