1,4-dihydroxy-decahydroquinoxaline-2,3-dione

• ChemBase ID: 74019
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: N1(C(=O)C(=O)N(C2C1CCCC2)O)O
• Canonical SMILES: ON1C2CCCCC2N(C(=O)C1=O)O
• InChI: InChI=1S/C8H12N2O4/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h5-6,13-14H,1-4H2
• InChIKey: QBIMPGNQKASPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydroxy-decahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 1,4-dihydroxy-hexahydroquinoxaline-2,3-dione
• Synonyms: 1,4-Dihydroxyperhydroquinoxaline-2 3-dione

Database IDs

• MDL Number: MFCD01552747
• PubChem SID: 162038938
• PubChem CID: 2729826

CALCULATED PROPERTIES

• Acid pKa: 7.3973255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1991481
• LogD (pH = 7.4): -0.4956073
• Log P: -0.19370413
• Molar Refractivity: 45.52 cm^3
• Polarizability: 17.867834 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-245°C

Safety Information

• Storage Warning: Irritant