5-bromo-2-phenylpyrimidine-4-carboxylic acid

• ChemBase ID: 798848
• Molecular Formular: C11H7BrN2O2
• Molecular Mass: 279.08948
• Monoisotopic Mass: 277.96908947
• SMILES: c1(c(nc(nc1)c1ccccc1)C(=O)O)Br
• Canonical SMILES: OC(=O)c1nc(ncc1Br)c1ccccc1
• InChI: InChI=1S/C11H7BrN2O2/c12-8-6-13-10(14-9(8)11(15)16)7-4-2-1-3-5-7/h1-6H,(H,15,16)
• InChIKey: LWLDGZLPOMWNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-phenylpyrimidine-4-carboxylic acid
• Synonyms: 5-bromo-2-phenylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 179260-95-8

CALCULATED PROPERTIES

• Acid pKa: 3.1748571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82082164
• LogD (pH = 7.4): -0.37206736
• Log P: 3.129024
• Molar Refractivity: 72.6404 cm^3
• Polarizability: 24.0009 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%