4-phenylpyrimidine-2-carboxylic acid

• ChemBase ID: 289455
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: O=C(c1nccc(c2ccccc2)n1)O
• Canonical SMILES: OC(=O)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
• InChIKey: OKGSNIRNGQVKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74647-39-5
• PubChem SID: 180674986
• PubChem CID: 12582974

CALCULATED PROPERTIES

• Acid pKa: -0.15725292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7638341
• LogD (pH = 7.4): -1.2231253
• Log P: 1.7311293
• Molar Refractivity: 54.4036 cm^3
• Polarizability: 21.826834 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%