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

• ChemBase ID: 257679
• Molecular Formular: C13H10FN3O3
• Molecular Mass: 275.2352032
• Monoisotopic Mass: 275.07061942
• SMILES: c1(c(C(=O)O)nccn1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(c1nccnc1C(=O)O)NCc1ccc(cc1)F
• InChI: InChI=1S/C13H10FN3O3/c14-9-3-1-8(2-4-9)7-17-12(18)10-11(13(19)20)16-6-5-15-10/h1-6H,7H2,(H,17,18)(H,19,20)
• InChIKey: GDLWGDAQBFDEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03971666
• PubChem SID: 164313589
• PubChem CID: 2409164

CALCULATED PROPERTIES

• Acid pKa: 3.7418733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84984136
• LogD (pH = 7.4): -2.3795092
• Log P: 0.9086759
• Molar Refractivity: 67.0605 cm^3
• Polarizability: 24.969997 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.271

Product Information

• Purity: 95%