2-[2-(bromomethyl)-1H-imidazol-1-yl]pyrimidine

• ChemBase ID: 803922
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: c1cnc(nc1)n1c(ncc1)CBr
• Canonical SMILES: BrCc1nccn1c1ncccn1
• InChI: InChI=1S/C8H7BrN4/c9-6-7-10-4-5-13(7)8-11-2-1-3-12-8/h1-5H,6H2
• InChIKey: RWWYBIFTAWWJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(bromomethyl)-1H-imidazol-1-yl]pyrimidine
• IUPAC Traditional name: 2-[2-(bromomethyl)imidazol-1-yl]pyrimidine
• Synonyms: 2-(2-(BROMOMETHYL)-1H-IMIDAZOL-1-YL)PYRIMIDINE

Database IDs

• CAS Number: 1196157-34-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.081305
• LogD (pH = 7.4): 1.3328719
• Log P: 1.3375897
• Molar Refractivity: 62.7941 cm^3
• Polarizability: 19.609627 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%