2-phenoxypyrimidine-5-carboxylic acid

• ChemBase ID: 803597
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(cnc(nc1)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1)Oc1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-10(15)8-6-12-11(13-7-8)16-9-4-2-1-3-5-9/h1-7H,(H,14,15)
• InChIKey: RQZHEFKBUYPEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxypyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-phenoxypyrimidine-5-carboxylic acid
• Synonyms: 2-PHENOXYPYRIMIDINE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8477643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23031217
• LogD (pH = 7.4): -1.3534031
• Log P: 1.8863915
• Molar Refractivity: 56.1653 cm^3
• Polarizability: 21.241413 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%