5-amino-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 16649
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12c([nH]c(=O)c(=O)[nH]2)cccc1N
• Canonical SMILES: Nc1cccc2c1[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C8H7N3O2/c9-4-2-1-3-5-6(4)11-8(13)7(12)10-5/h1-3H,9H2,(H,10,12)(H,11,13)
• InChIKey: HRWASPYQGRASFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 5-amino-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 5-Amino-1,4-dihydro-quinoxaline-2,3-dione

Database IDs

• MDL Number: MFCD02933200
• PubChem SID: 160979956
• PubChem CID: 600915

CALCULATED PROPERTIES

• Acid pKa: 10.182201
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.19818527
• LogD (pH = 7.4): -0.1980112
• Log P: -0.19731954
• Molar Refractivity: 49.6356 cm^3
• Polarizability: 16.876534 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false