5-bromo-4-chloro-6-methylpyrimidine

• ChemBase ID: 67818
• Molecular Formular: C5H4BrClN2
• Molecular Mass: 207.45566
• Monoisotopic Mass: 205.92463782
• SMILES: c1nc(c(c(n1)C)Br)Cl
• Canonical SMILES: Brc1c(C)ncnc1Cl
• InChI: InChI=1S/C5H4BrClN2/c1-3-4(6)5(7)9-2-8-3/h2H,1H3
• InChIKey: COSNNPGRFRGVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-6-methylpyrimidine
• IUPAC Traditional name: 5-bromo-4-chloro-6-methylpyrimidine
• Synonyms: 5-Bromo-4-chloro-6-methylpyrimidine

Database IDs

• CAS Number: 3438-55-9
• MDL Number: MFCD00234032
• PubChem SID: 162033553
• PubChem CID: 4077921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7740289
• LogD (pH = 7.4): 1.7740794
• Log P: 1.7740802
• Molar Refractivity: 40.8027 cm^3
• Polarizability: 15.307087 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%