4-phenylpyrimidine-5-carboxylic acid

• ChemBase ID: 245675
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1(c(ncnc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncnc1c1ccccc1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)9-6-12-7-13-10(9)8-4-2-1-3-5-8/h1-7H,(H,14,15)
• InChIKey: PDTTUTBMTVDZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09835877
• PubChem SID: 164301585
• PubChem CID: 22162399

CALCULATED PROPERTIES

• Acid pKa: 3.7714539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.008290844
• LogD (pH = 7.4): -1.5359143
• Log P: 1.740394
• Molar Refractivity: 54.7427 cm^3
• Polarizability: 21.81975 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%