5-chloro-2-phenylpyrimidine-4-carboxylic acid

• ChemBase ID: 798845
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: c1(c(nc(nc1)c1ccccc1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1nc(ncc1Cl)c1ccccc1
• InChI: InChI=1S/C11H7ClN2O2/c12-8-6-13-10(14-9(8)11(15)16)7-4-2-1-3-5-7/h1-6H,(H,15,16)
• InChIKey: VBKYYZTUJFIZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-phenylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-phenylpyrimidine-4-carboxylic acid
• Synonyms: 5-chloro-2-phenyl-pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 1094346-84-5

CALCULATED PROPERTIES

• Acid pKa: 3.125134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56654686
• LogD (pH = 7.4): -0.5884857
• Log P: 2.9214664
• Molar Refractivity: 69.8224 cm^3
• Polarizability: 23.09034 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%