2-(piperidin-2-yl)ethyl 3-nitrobenzoate hydrochloride

• ChemBase ID: 260389
• Molecular Formular: C14H19ClN2O4
• Molecular Mass: 314.76466
• Monoisotopic Mass: 314.10333478
• SMILES: [N+](=O)(c1cc(C(=O)OCCC2NCCCC2)ccc1)[O-].Cl
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])OCCC1CCCCN1.Cl
• InChI: InChI=1S/C14H18N2O4.ClH/c17-14(11-4-3-6-13(10-11)16(18)19)20-9-7-12-5-1-2-8-15-12;/h3-4,6,10,12,15H,1-2,5,7-9H2;1H
• InChIKey: NCKLUKVRJPUQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-2-yl)ethyl 3-nitrobenzoate hydrochloride
• IUPAC Traditional name: 2-(piperidin-2-yl)ethyl 3-nitrobenzoate hydrochloride
• Synonyms: 2-(piperidin-2-yl)ethyl 3-nitrobenzoate hydrochloride

Database IDs

• MDL Number: MFCD12197193
• PubChem SID: 164316299
• PubChem CID: 45791568

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7091479
• LogD (pH = 7.4): -0.2516534
• Log P: 2.5223966
• Molar Refractivity: 74.81 cm^3
• Polarizability: 28.48534 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.963

Product Information

• Purity: 95%