3-bromo-2-tert-butylimidazo[1,2-a]pyrimidine

• ChemBase ID: 75710
• Molecular Formular: C10H12BrN3
• Molecular Mass: 254.12638
• Monoisotopic Mass: 253.0214594
• SMILES: n12c(nc(c1Br)C(C)(C)C)nccc2
• Canonical SMILES: Brc1n2cccnc2nc1C(C)(C)C
• InChI: InChI=1S/C10H12BrN3/c1-10(2,3)7-8(11)14-6-4-5-12-9(14)13-7/h4-6H,1-3H3
• InChIKey: YFMAMTCNEVARDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 904813-42-9
• MDL Number: MFCD06660406
• PubChem SID: 162040628
• PubChem CID: 16740752

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.207095
• LogD (pH = 7.4): 2.2073069
• Log P: 2.2073097
• Molar Refractivity: 60.4883 cm^3
• Polarizability: 22.548168 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: Irritant