3-oxo-3,4-dihydropyrazine-2-carboxylic acid

• ChemBase ID: 114708
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(c(=O)[nH]ccn1)C(=O)O
• Canonical SMILES: OC(=O)c1ncc[nH]c1=O
• InChI: InChI=1S/C5H4N2O3/c8-4-3(5(9)10)6-1-2-7-4/h1-2H,(H,7,8)(H,9,10)
• InChIKey: FJZRUSFQHBBTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydropyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-oxo-4H-pyrazine-2-carboxylic acid
• Synonyms: 3-Oxo-3,4-dihydro-pyrazine-2-carboxylic acid

Database IDs

• CAS Number: 20737-42-2
• MDL Number: MFCD09863904
• PubChem SID: 162099650
• PubChem CID: 565962

CALCULATED PROPERTIES

• Acid pKa: 3.1066794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.731327
• LogD (pH = 7.4): -3.8275695
• Log P: -0.36688766
• Molar Refractivity: 30.8659 cm^3
• Polarizability: 11.6162 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.99547

Product Information

• Purity: 95+%