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

• ChemBase ID: 287865
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: O=C(c1cnc(c2ccccc2)nc1Cl)O
• Canonical SMILES: OC(=O)c1cnc(nc1Cl)c1ccccc1
• InChI: InChI=1S/C11H7ClN2O2/c12-9-8(11(15)16)6-13-10(14-9)7-4-2-1-3-5-7/h1-6H,(H,15,16)
• InChIKey: QZZQDABCMAQWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 343349-20-2
• MDL Number: MFCD00835025
• PubChem SID: 180673396
• PubChem CID: 824688

CALCULATED PROPERTIES

• Acid pKa: 3.7274525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0536069
• LogD (pH = 7.4): -0.50155103
• Log P: 2.827753
• Molar Refractivity: 71.2557 cm^3
• Polarizability: 23.125242 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%