3-oxo-6-phenyl-3,4-dihydropyrazine-2-carboxylic acid

• ChemBase ID: 802277
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(=O)c(nc(c[nH]1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(c[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-10-9(11(15)16)13-8(6-12-10)7-4-2-1-3-5-7/h1-6H,(H,12,14)(H,15,16)
• InChIKey: YLMIDSAGVBOMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-6-phenyl-3,4-dihydropyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-oxo-6-phenyl-4H-pyrazine-2-carboxylic acid
• Synonyms: 3-OXO-6-PHENYL-3,4-DIHYDROPYRAZINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 110460-18-9

CALCULATED PROPERTIES

• Acid pKa: 3.3113968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2410206
• LogD (pH = 7.4): -2.4929383
• Log P: 0.93101686
• Molar Refractivity: 56.549 cm^3
• Polarizability: 21.119492 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%