methyl 3-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoate

• ChemBase ID: 167609
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: c1(c(cc2c(c1)n(c(=O)c(n2)CCC(=O)OC)C)OC)OC
• Canonical SMILES: COC(=O)CCc1nc2cc(OC)c(cc2n(c1=O)C)OC
• InChI: InChI=1S/C15H18N2O5/c1-17-11-8-13(21-3)12(20-2)7-10(11)16-9(15(17)19)5-6-14(18)22-4/h7-8H,5-6H2,1-4H3
• InChIKey: TWPNCCGVSDCZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoate
• IUPAC Traditional name: methyl 3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoate
• Synonyms: 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-propionic Acid Methyl Ester; 3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinepropanoic Acid Methyl Ester

Database IDs

• CAS Number: 131426-28-3
• PubChem SID: 162261742
• PubChem CID: 14718200

CALCULATED PROPERTIES

• Acid pKa: 18.524166
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7483892
• LogD (pH = 7.4): 0.748435
• Log P: 0.7484356
• Molar Refractivity: 80.6593 cm^3
• Polarizability: 30.272226 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D449075

Intermediate in the production of DMEQ-TAD