2-bromo-5-methylpyrimidine

• ChemBase ID: 67794
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1(ncc(cn1)C)Br
• Canonical SMILES: Cc1cnc(nc1)Br
• InChI: InChI=1S/C5H5BrN2/c1-4-2-7-5(6)8-3-4/h2-3H,1H3
• InChIKey: KYCGEJNZMHUBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 150010-20-1
• MDL Number: MFCD09753737
• PubChem SID: 162033529
• PubChem CID: 45789625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6217599
• LogD (pH = 7.4): 1.62176
• Log P: 1.62176
• Molar Refractivity: 35.861 cm^3
• Polarizability: 13.331962 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+%