ethyl 1-(quinoxalin-6-yl)piperidine-4-carboxylate

• ChemBase ID: 41923
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: N1(c2cc3nccnc3cc2)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C16H19N3O2/c1-2-21-16(20)12-5-9-19(10-6-12)13-3-4-14-15(11-13)18-8-7-17-14/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3
• InChIKey: KOVORMCNOSZKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(quinoxalin-6-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(quinoxalin-6-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(6-quinoxalinyl)-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD03425801
• PubChem SID: 162046686
• PubChem CID: 2764187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9477338
• LogD (pH = 7.4): 1.9824734
• Log P: 1.9829348
• Molar Refractivity: 79.7786 cm^3
• Polarizability: 31.955708 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%