1-cyclopropyl-1,2,3,4-tetrahydropyrazine-2,3-dione

• ChemBase ID: 247926
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1(c(=O)c(=O)[nH]cc1)C1CC1
• Canonical SMILES: O=c1[nH]ccn(c1=O)C1CC1
• InChI: InChI=1S/C7H8N2O2/c10-6-7(11)9(4-3-8-6)5-1-2-5/h3-5H,1-2H2,(H,8,10)
• InChIKey: VVFXYQTYJBYIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-1,2,3,4-tetrahydropyrazine-2,3-dione
• IUPAC Traditional name: 1-cyclopropyl-4H-pyrazine-2,3-dione
• Synonyms: 1-cyclopropyl-1,2,3,4-tetrahydropyrazine-2,3-dione

Database IDs

• PubChem SID: 164303836
• PubChem CID: 54412693

CALCULATED PROPERTIES

• Acid pKa: 7.9872417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5555549
• LogD (pH = 7.4): -0.64159244
• Log P: -0.5543042
• Molar Refractivity: 37.3929 cm^3
• Polarizability: 14.412624 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%