5-(bromomethyl)-2-methylpyrimidine

• ChemBase ID: 294705
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: Cc1ncc(CBr)cn1
• Canonical SMILES: BrCc1cnc(nc1)C
• InChI: InChI=1S/C6H7BrN2/c1-5-8-3-6(2-7)4-9-5/h3-4H,2H2,1H3
• InChIKey: RKNJOWSXQZGAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-methylpyrimidine
• IUPAC Traditional name: 5-(bromomethyl)-2-methylpyrimidine
• Synonyms: 5-(Bromomethyl)-2-methylpyrimidine

Database IDs

• CAS Number: 802559-38-2
• MDL Number: MFCD20624831
• PubChem SID: 180680236
• PubChem CID: 71607209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2690711
• LogD (pH = 7.4): 1.2693547
• Log P: 1.2693583
• Molar Refractivity: 40.1971 cm^3
• Polarizability: 14.932952 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%