ethyl 1-(2,3-diethylquinoxalin-6-yl)piperidine-4-carboxylate

• ChemBase ID: 41918
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1c2cc(N3CCC(C(=O)OCC)CC3)ccc2nc(c1CC)CC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc2c(c1)nc(c(n2)CC)CC
• InChI: InChI=1S/C20H27N3O2/c1-4-16-17(5-2)22-19-13-15(7-8-18(19)21-16)23-11-9-14(10-12-23)20(24)25-6-3/h7-8,13-14H,4-6,9-12H2,1-3H3
• InChIKey: JURZCLGBTSTISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,3-diethylquinoxalin-6-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2,3-diethylquinoxalin-6-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(2,3-diethyl-6-quinoxalinyl)-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD03425796
• PubChem SID: 162046681
• PubChem CID: 2764184

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6089134
• LogD (pH = 7.4): 3.6462495
• Log P: 3.6467469
• Molar Refractivity: 98.2154 cm^3
• Polarizability: 39.170372 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%