6,7-dimethoxy-1,2,3,4-tetrahydroquinoxaline-2,3-dione hydrate

• ChemBase ID: 296093
• Molecular Formular: C10H12N2O5
• Molecular Mass: 240.21268
• Monoisotopic Mass: 240.07462149
• SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(=O)[nH]2.O
• Canonical SMILES: COc1cc2[nH]c(=O)c(=O)[nH]c2cc1OC.O
• InChI: InChI=1S/C10H10N2O4.H2O/c1-15-7-3-5-6(4-8(7)16-2)12-10(14)9(13)11-5;/h3-4H,1-2H3,(H,11,13)(H,12,14);1H2
• InChIKey: ZOXSEGLZQKRZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroquinoxaline-2,3-dione hydrate
• IUPAC Traditional name: 6,7-dimethoxy-1,4-dihydroquinoxaline-2,3-dione hydrate
• Synonyms: 6,7-Dimethoxy-1,4-dihydro-2,3-quinoxalinedione monohydrate; 6,7-二甲氧基-1,4-二氢-2,3-喹喔啉二酮 一水合物

Database IDs

• CAS Number: 4784-02-5
• MDL Number: MFCD09953682
• PubChem SID: 180681624
• PubChem CID: 45925691

CALCULATED PROPERTIES

• Acid pKa: 10.25785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31625667
• LogD (pH = 7.4): 0.31569186
• Log P: 0.31626388
• Molar Refractivity: 57.8616 cm^3
• Polarizability: 20.818687 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 352-354°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%