ethyl 1-(5-nitropyridin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 40696
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: c1(cnc(cc1)N1CCC(CC1)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C13H17N3O4/c1-2-20-13(17)10-5-7-15(8-6-10)12-4-3-11(9-14-12)16(18)19/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: MRIZUWLPEUPULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-nitropyridin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(5-nitropyridin-2-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(5-nitropyridin-2-yl)piperidine-4-carboxylate; Ethyl 1-(5-nitro-2-pyridinyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 300804-00-6
• MDL Number: MFCD01308911
• PubChem SID: 162045459
• PubChem CID: 2747293

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9736719
• LogD (pH = 7.4): 1.9738691
• Log P: 1.9738716
• Molar Refractivity: 73.8675 cm^3
• Polarizability: 27.288506 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 70 °C; 67-70°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%