5-phenoxypyrazine-2-carboxylic acid

• ChemBase ID: 246627
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(ncc(nc1)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(nc1)Oc1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-11(15)9-6-13-10(7-12-9)16-8-4-2-1-3-5-8/h1-7H,(H,14,15)
• InChIKey: NPQJUGUURXSTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenoxypyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-phenoxypyrazine-2-carboxylic acid
• Synonyms: 5-phenoxypyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD20284624
• PubChem SID: 164302537
• PubChem CID: 64267436

CALCULATED PROPERTIES

• Acid pKa: 3.5741215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24446389
• LogD (pH = 7.4): -1.6758963
• Log P: 1.6760789
• Molar Refractivity: 55.1827 cm^3
• Polarizability: 21.241188 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%