5-bromo-4-(2,5-dimethylphenyl)pyrimidine

• ChemBase ID: 75573
• Molecular Formular: C12H11BrN2
• Molecular Mass: 263.13314
• Monoisotopic Mass: 262.01056036
• SMILES: n1cncc(c1c1cc(ccc1C)C)Br
• Canonical SMILES: Cc1ccc(c(c1)c1ncncc1Br)C
• InChI: InChI=1S/C12H11BrN2/c1-8-3-4-9(2)10(5-8)12-11(13)6-14-7-15-12/h3-7H,1-2H3
• InChIKey: CMNDRTQHXUJLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(2,5-dimethylphenyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-(2,5-dimethylphenyl)pyrimidine
• Synonyms: 5-BroMo-4-(2,5-diMethylphenyl)pyriMidine; 5-Bromo-4-(2,5-dimethylphenyl)pyrimidine 97%

Database IDs

• CAS Number: 941294-35-5
• MDL Number: MFCD09475896
• PubChem SID: 162040491
• PubChem CID: 26369947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8783662
• LogD (pH = 7.4): 3.878406
• Log P: 3.8784065
• Molar Refractivity: 65.1917 cm^3
• Polarizability: 25.695393 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%