6-hydroxy-2-phenylpyrimidine-4-carboxylic acid

• ChemBase ID: 30044
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(nc(cc(n1)C(=O)O)O)c1ccccc1
• Canonical SMILES: Oc1nc(nc(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-9-6-8(11(15)16)12-10(13-9)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,12,13,14)
• InChIKey: SNFPSSBYDIFPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-phenylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-2-phenylpyrimidine-4-carboxylic acid
• Synonyms: 6-hydroxy-2-phenyl-4-pyrimidinecarboxylic acid; 6-Hydroxy-2-phenyl-pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 84659-98-3
• MDL Number: MFCD00856151
• PubChem SID: 160993351
• PubChem CID: 6486638

CALCULATED PROPERTIES

• Acid pKa: 3.5295095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61927927
• LogD (pH = 7.4): -0.74212074
• Log P: 2.704203
• Molar Refractivity: 67.312 cm^3
• Polarizability: 21.77523 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%