6-methyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 293988
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=c1[nH]c2c(cc(C)cc2)[nH]c1=O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-5-2-3-6-7(4-5)11-9(13)8(12)10-6/h2-4H,1H3,(H,10,12)(H,11,13)
• InChIKey: HOHZZPCLZWZMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-methyl-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-Methylquinoxaline-2,3(1H,4H)-dione

Database IDs

• CAS Number: 6309-61-1
• MDL Number: MFCD03055725
• PubChem SID: 180679519
• PubChem CID: 73225

CALCULATED PROPERTIES

• Acid pKa: 10.281091
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.145021
• LogD (pH = 7.4): 1.1444856
• Log P: 1.1450278
• Molar Refractivity: 49.9764 cm^3
• Polarizability: 17.468208 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%