5-bromo-4-(4-methylphenyl)pyrimidine

• ChemBase ID: 75626
• Molecular Formular: C11H9BrN2
• Molecular Mass: 249.10656
• Monoisotopic Mass: 247.9949103
• SMILES: n1c(c(cnc1)Br)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ncncc1Br
• InChI: InChI=1S/C11H9BrN2/c1-8-2-4-9(5-3-8)11-10(12)6-13-7-14-11/h2-7H,1H3
• InChIKey: ZVXXEMMIVLDQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(4-methylphenyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-(4-methylphenyl)pyrimidine
• Synonyms: 5-Bromo-4-(4-methylphenyl)pyrimidine

Database IDs

• CAS Number: 149323-50-2
• MDL Number: MFCD09800948
• PubChem SID: 162040544
• PubChem CID: 20093006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3649402
• LogD (pH = 7.4): 3.3649845
• Log P: 3.3649852
• Molar Refractivity: 60.1505 cm^3
• Polarizability: 23.93579 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant