3-(2-oxo-2-phenylethyl)-1,2,5,6-tetrahydropyrazin-2-one

• ChemBase ID: 249575
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C1(=NCCNC1=O)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC1=NCCNC1=O
• InChI: InChI=1S/C12H12N2O2/c15-11(9-4-2-1-3-5-9)8-10-12(16)14-7-6-13-10/h1-5H,6-8H2,(H,14,16)
• InChIKey: RRWPHOVAKCTEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-phenylethyl)-1,2,5,6-tetrahydropyrazin-2-one
• IUPAC Traditional name: 3-(2-oxo-2-phenylethyl)-5,6-dihydro-1H-pyrazin-2-one
• Synonyms: 3-(2-oxo-2-phenylethyl)-5,6-dihydropyrazin-2(1H)-one

Database IDs

• CAS Number: 1821-59-6
• MDL Number: MFCD00447921
• PubChem SID: 164305485
• PubChem CID: 611955

CALCULATED PROPERTIES

• Acid pKa: 13.460063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1935623
• LogD (pH = 7.4): 1.1938831
• Log P: 1.1938876
• Molar Refractivity: 59.8546 cm^3
• Polarizability: 22.64303 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.984

Product Information

• Purity: 95%