2-phenylpyrimidine-5-carboxylic acid

• ChemBase ID: 31015
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1(C(=O)O)cnc(nc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-7H,(H,14,15)
• InChIKey: BOAIYSRFGWBZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-phenylpyrimidine-5-carboxylic acid
• Synonyms: 2-phenylpyrimidine-5-carboxylic acid; 5-Carboxy-2-phenylpyrimidine; 2-Phenylpyrimidine-5-carboxylic acid 97%; 2-Phenyl-pyrimidine-5-carboxylic acid; 2-phenyl-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 122773-97-1
• MDL Number: MFCD00559612
• PubChem SID: 160994322
• PubChem CID: 747389

CALCULATED PROPERTIES

• Acid pKa: 3.8356552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3012807
• LogD (pH = 7.4): -1.3065507
• Log P: 1.9701653
• Molar Refractivity: 65.3896 cm^3
• Polarizability: 21.143246 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C; 282-284°C
• Hydrophobicity(logP): 1.998

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%