4-bromo-5-methylpyrimidine

• ChemBase ID: 67703
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1nc(c(cn1)C)Br
• Canonical SMILES: Cc1cncnc1Br
• InChI: InChI=1S/C5H5BrN2/c1-4-2-7-3-8-5(4)6/h2-3H,1H3
• InChIKey: LBDNAUFGRFTNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methylpyrimidine
• IUPAC Traditional name: 4-bromo-5-methylpyrimidine
• Synonyms: 4-Bromo-5-methylpyrimidine; 4-BroMo-5-MethylpyriMid

Database IDs

• CAS Number: 1257851-33-4
• MDL Number: MFCD11846495
• PubChem SID: 162033438
• PubChem CID: 21614883

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5374196
• LogD (pH = 7.4): 1.5374314
• Log P: 1.5374315
• Molar Refractivity: 36.2285 cm^3
• Polarizability: 13.280131 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%