5,6-dimethyl-3-oxo-3,4-dihydropyrazine-2-carboxylic acid

• ChemBase ID: 242862
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(nc(c([nH]c1=O)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1nc(C)c([nH]c1=O)C
• InChI: InChI=1S/C7H8N2O3/c1-3-4(2)9-6(10)5(8-3)7(11)12/h1-2H3,(H,9,10)(H,11,12)
• InChIKey: KAUAWDMQKHADMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-oxo-3,4-dihydropyrazine-2-carboxylic acid
• IUPAC Traditional name: 5,6-dimethyl-3-oxo-4H-pyrazine-2-carboxylic acid
• Synonyms: 5,6-dimethyl-3-oxo-3,4-dihydropyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09863903
• PubChem SID: 164298772
• PubChem CID: 307187

CALCULATED PROPERTIES

• Acid pKa: 3.4143038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0366328
• LogD (pH = 7.4): -3.36208
• Log P: 0.037257764
• Molar Refractivity: 42.5041 cm^3
• Polarizability: 15.228928 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.067

Product Information

• Purity: 95%