6-amino-1,2,3,4-tetrahydroquinoxaline-2,3-dione hydrochloride

• ChemBase ID: 30901
• Molecular Formular: C8H8ClN3O2
• Molecular Mass: 213.62102
• Monoisotopic Mass: 213.03050419
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(N)cc2.Cl
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2.Cl
• InChI: InChI=1S/C8H7N3O2.ClH/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5;/h1-3H,9H2,(H,10,12)(H,11,13);1H
• InChIKey: VYSNUTFOAWAGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydroquinoxaline-2,3-dione hydrochloride
• IUPAC Traditional name: 6-amino-1,4-dihydroquinoxaline-2,3-dione hydrochloride
• Synonyms: 6-Amino-1,4-dihydro-quinoxaline-2,3-dione hydrochloride

Database IDs

• MDL Number: MFCD11506532
• PubChem SID: 160994208
• PubChem CID: 22020649

CALCULATED PROPERTIES

• Acid pKa: 10.38712
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.20062959
• LogD (pH = 7.4): -0.19778618
• Log P: -0.19731954
• Molar Refractivity: 49.6356 cm^3
• Polarizability: 16.874945 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