5-bromo-4-phenylpyrimidine

• ChemBase ID: 75643
• Molecular Formular: C10H7BrN2
• Molecular Mass: 235.07998
• Monoisotopic Mass: 233.97926023
• SMILES: n1c(c(cnc1)Br)c1ccccc1
• Canonical SMILES: Brc1cncnc1c1ccccc1
• InChI: InChI=1S/C10H7BrN2/c11-9-6-12-7-13-10(9)8-4-2-1-3-5-8/h1-7H
• InChIKey: SDPYFZLDWYNXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-phenylpyrimidine
• IUPAC Traditional name: 5-bromo-4-phenylpyrimidine
• Synonyms: 5-Bromo-4-phenylpyrimidine

Database IDs

• MDL Number: MFCD00234599
• PubChem SID: 162040561
• PubChem CID: 817365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.851525
• LogD (pH = 7.4): 2.8515632
• Log P: 2.8515637
• Molar Refractivity: 55.1093 cm^3
• Polarizability: 22.17876 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant