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

• ChemBase ID: 294375
• Molecular Formular: C12H8BrN3
• Molecular Mass: 274.11602
• Monoisotopic Mass: 272.99015927
• SMILES: Brc1c(c2ccccc2)nc2ncccn12
• Canonical SMILES: Brc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C12H8BrN3/c13-11-10(9-5-2-1-3-6-9)15-12-14-7-4-8-16(11)12/h1-8H
• InChIKey: ADGMBHUSGZGHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 904814-72-8
• MDL Number: MFCD06660438
• PubChem SID: 180679906
• PubChem CID: 16740784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3094254
• LogD (pH = 7.4): 2.309478
• Log P: 2.3094788
• Molar Refractivity: 66.9586 cm^3
• Polarizability: 26.09337 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%