4-hydroxy-2-phenylpyrimidine-5-carboxylic acid

• ChemBase ID: 39913
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: n1c(c(C(=O)O)cnc1c1ccccc1)O
• Canonical SMILES: OC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-10-8(11(15)16)6-12-9(13-10)7-4-2-1-3-5-7/h1-6H,(H,15,16)(H,12,13,14)
• InChIKey: HADBIMYTRIMUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-phenylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-2-phenylpyrimidine-5-carboxylic acid
• Synonyms: 4-Hydroxy-2-phenyl-5-pyrimidinecarboxylic acid; 4-Hydroxy-2-phenylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 56406-26-9
• MDL Number: MFCD01411768
• PubChem SID: 161003220
• PubChem CID: 817776

CALCULATED PROPERTIES

• Acid pKa: 3.5773637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0481046
• LogD (pH = 7.4): -0.42363092
• Log P: 2.9670897
• Molar Refractivity: 67.684 cm^3
• Polarizability: 21.771662 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 272 °C; 269-272°C

Safety Information

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

Product Information

• Purity: >95%