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

• ChemBase ID: 257677
• Molecular Formular: C12H8ClN3O3
• Molecular Mass: 277.66322
• Monoisotopic Mass: 277.02541881
• SMILES: c1(c(C(=O)O)nccn1)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(c1nccnc1C(=O)O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H8ClN3O3/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: AIOFVFFUYDYVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00432372
• PubChem SID: 164313587
• PubChem CID: 2825960

CALCULATED PROPERTIES

• Acid pKa: 3.018733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.78303236
• LogD (pH = 7.4): -1.8097613
• Log P: 1.663114
• Molar Refractivity: 68.5947 cm^3
• Polarizability: 25.483427 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.675

Product Information

• Purity: 95%