methyl 1,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

• ChemBase ID: 51911
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(C(=O)C(Nc2c1ccc(C(=O)OC)c2)C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)NC(C(=O)N2C)C
• InChI: InChI=1S/C12H14N2O3/c1-7-11(15)14(2)10-5-4-8(12(16)17-3)6-9(10)13-7/h4-7,13H,1-3H3
• InChIKey: RBASCXJWLKUEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
• IUPAC Traditional name: methyl 1,3-dimethyl-2-oxo-3,4-dihydroquinoxaline-6-carboxylate
• Synonyms: Methyl 1,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

Database IDs

• MDL Number: MFCD16890152
• PubChem SID: 162056674
• PubChem CID: 49757485

CALCULATED PROPERTIES

• Acid pKa: 13.37526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8213706
• LogD (pH = 7.4): 0.8213702
• Log P: 0.8213706
• Molar Refractivity: 64.1908 cm^3
• Polarizability: 23.752989 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%