5-bromo-2-(1H-imidazol-1-yl)pyrimidine

• ChemBase ID: 806371
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: c1(cnc(nc1)n1cncc1)Br
• Canonical SMILES: Brc1cnc(nc1)n1cncc1
• InChI: InChI=1S/C7H5BrN4/c8-6-3-10-7(11-4-6)12-2-1-9-5-12/h1-5H
• InChIKey: SCDMEQDXMQROEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1H-imidazol-1-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(imidazol-1-yl)pyrimidine
• Synonyms: 5-BROMO-2-(1H-IMIDAZOL-1-YL)PYRIMIDINE

Database IDs

• CAS Number: 883230-68-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.85812384
• LogD (pH = 7.4): 1.243381
• Log P: 1.2604386
• Molar Refractivity: 58.2395 cm^3
• Polarizability: 17.904825 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%