6-methyl-5-oxo-4,5-dihydropyrazine-2-carboxylic acid

• ChemBase ID: 291186
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: O=C(c1nc(C)c(=O)[nH]c1)O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)c(n1)C
• InChI: InChI=1S/C6H6N2O3/c1-3-5(9)7-2-4(8-3)6(10)11/h2H,1H3,(H,7,9)(H,10,11)
• InChIKey: KVPFULCLPBUYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77168-83-3
• MDL Number: MFCD15144367
• PubChem SID: 180676717
• PubChem CID: 12619144

CALCULATED PROPERTIES

• Acid pKa: 2.867093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.280891
• LogD (pH = 7.4): -4.187376
• Log P: -0.6988553
• Molar Refractivity: 36.3763 cm^3
• Polarizability: 13.418496 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%