ethyl 1-(5-chloro-2-nitrophenyl)piperidine-4-carboxylate

• ChemBase ID: 44018
• Molecular Formular: C14H17ClN2O4
• Molecular Mass: 312.74878
• Monoisotopic Mass: 312.08768471
• SMILES: c1cc(cc(c1[N+](=O)[O-])N1CCC(CC1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H17ClN2O4/c1-2-21-14(18)10-5-7-16(8-6-10)13-9-11(15)3-4-12(13)17(19)20/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: SSPMLSDAXABTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-chloro-2-nitrophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(5-chloro-2-nitrophenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(5-chloro-2-nitrophenyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 847408-05-3
• MDL Number: MFCD11553030
• PubChem SID: 162048781
• PubChem CID: 30772134

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.201128
• LogD (pH = 7.4): 3.201131
• Log P: 3.201131
• Molar Refractivity: 80.5157 cm^3
• Polarizability: 30.075844 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%