5-bromo-2-chloro-4-methylpyrimidine

• ChemBase ID: 68367
• Molecular Formular: C5H4BrClN2
• Molecular Mass: 207.45566
• Monoisotopic Mass: 205.92463782
• SMILES: c1(nc(c(cn1)Br)C)Cl
• Canonical SMILES: Clc1ncc(c(n1)C)Br
• InChI: InChI=1S/C5H4BrClN2/c1-3-4(6)2-8-5(7)9-3/h2H,1H3
• InChIKey: IIALSLVGUGOODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4-methylpyrimidine
• IUPAC Traditional name: 5-bromo-2-chloro-4-methylpyrimidine
• Synonyms: 5-Bromo-2-chloro-4-methylpyrimidine

Database IDs

• CAS Number: 633328-95-7
• MDL Number: MFCD13193654
• PubChem SID: 162034098
• PubChem CID: 20600736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8584085
• LogD (pH = 7.4): 1.8584086
• Log P: 1.8584086
• Molar Refractivity: 40.4352 cm^3
• Polarizability: 15.346735 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+%; 97%; 98%