methyl 2-[1-(2-chloroacetyl)-3-oxo-decahydroquinoxalin-2-yl]acetate

• ChemBase ID: 60700
• Molecular Formular: C13H19ClN2O4
• Molecular Mass: 302.75396
• Monoisotopic Mass: 302.10333478
• SMILES: N1(C(C(=O)NC2C1CCCC2)CC(=O)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C(CC(=O)OC)C(=O)NC2C1CCCC2
• InChI: InChI=1S/C13H19ClN2O4/c1-20-12(18)6-10-13(19)15-8-4-2-3-5-9(8)16(10)11(17)7-14/h8-10H,2-7H2,1H3,(H,15,19)
• InChIKey: WMSZAZJMNQNIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2-chloroacetyl)-3-oxo-decahydroquinoxalin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(2-chloroacetyl)-3-oxo-octahydroquinoxalin-2-yl]acetate
• Synonyms: Methyl [1-(chloroacetyl)-3-oxodecahydroquinoxalin-2-yl]acetate; methyl 2-(1-(2-chloroacetyl)-3-oxodecahydroquinoxalin-2-yl)acetate

Database IDs

• MDL Number: MFCD03904375
• PubChem SID: 162026441
• PubChem CID: 2772131

CALCULATED PROPERTIES

• Acid pKa: 13.238945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16491474
• LogD (pH = 7.4): 0.16491419
• Log P: 0.16491476
• Molar Refractivity: 71.2288 cm^3
• Polarizability: 28.392487 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false