5-bromo-2-(chloromethyl)pyrimidine

• ChemBase ID: 800779
• Molecular Formular: C5H4BrClN2
• Molecular Mass: 207.45566
• Monoisotopic Mass: 205.92463782
• SMILES: c1(cnc(nc1)CCl)Br
• Canonical SMILES: ClCc1ncc(cn1)Br
• InChI: InChI=1S/C5H4BrClN2/c6-4-2-8-5(1-7)9-3-4/h2-3H,1H2
• InChIKey: QSWREPDNZURRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(chloromethyl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(chloromethyl)pyrimidine
• Synonyms: 5-BROMO-2-(CHLOROMETHYL)PYRIMIDINE

Database IDs

• CAS Number: 944903-00-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9036484
• LogD (pH = 7.4): 1.9036491
• Log P: 1.9036491
• Molar Refractivity: 39.7227 cm^3
• Polarizability: 15.257436 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%