methyl 3-chloro-1-methyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylate

• ChemBase ID: 53450
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: n1(c(=O)c(nc2c1ccc(C(=O)OC)c2)Cl)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(c(=O)n2C)Cl
• InChI: InChI=1S/C11H9ClN2O3/c1-14-8-4-3-6(11(16)17-2)5-7(8)13-9(12)10(14)15/h3-5H,1-2H3
• InChIKey: IPGFPYCUCUFJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-1-methyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylate
• IUPAC Traditional name: methyl 3-chloro-1-methyl-2-oxoquinoxaline-6-carboxylate
• Synonyms: Methyl 3-chloro-1-methyl-2-oxo-1,2-dihydroquinoxaline-6-carboxylate

Database IDs

• MDL Number: MFCD17167318
• PubChem SID: 162058213
• PubChem CID: 13437038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5323691
• LogD (pH = 7.4): 1.5323691
• Log P: 1.5323691
• Molar Refractivity: 64.4032 cm^3
• Polarizability: 23.407583 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%