3-[(4-fluorophenyl)carbamoyl]pyrazine-2-carboxylic acid

• ChemBase ID: 257678
• Molecular Formular: C12H8FN3O3
• Molecular Mass: 261.2086232
• Monoisotopic Mass: 261.05496935
• SMILES: c1(c(C(=O)O)nccn1)C(=O)Nc1ccc(F)cc1
• Canonical SMILES: O=C(c1nccnc1C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C12H8FN3O3/c13-7-1-3-8(4-2-7)16-11(17)9-10(12(18)19)15-6-5-14-9/h1-6H,(H,16,17)(H,18,19)
• InChIKey: QJQDVJKGLKSDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)carbamoyl]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)carbamoyl]pyrazine-2-carboxylic acid
• Synonyms: 3-{[(4-fluorophenyl)amino]carbonyl}pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD07347511
• PubChem SID: 164313588
• PubChem CID: 8006661

CALCULATED PROPERTIES

• Acid pKa: 3.0187335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2443762
• LogD (pH = 7.4): -2.2712576
• Log P: 1.2017713
• Molar Refractivity: 64.0063 cm^3
• Polarizability: 23.32431 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.105

Product Information

• Purity: 95%