3-(4-chloro-2-nitrophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47063
• Molecular Formular: C12H16Cl2N2O3
• Molecular Mass: 307.17304
• Monoisotopic Mass: 306.05379774
• SMILES: [N+](=O)(c1cc(ccc1OCC1CNCCC1)Cl)[O-].Cl
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])OCC1CCCNC1.Cl
• InChI: InChI=1S/C12H15ClN2O3.ClH/c13-10-3-4-12(11(6-10)15(16)17)18-8-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7-8H2;1H
• InChIKey: LXAZKDZGGAUYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-nitrophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-chloro-2-nitrophenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(4-Chloro-2-nitrophenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560948
• PubChem SID: 162051826
• PubChem CID: 56830946

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7163681
• LogD (pH = 7.4): -0.058780465
• Log P: 2.5055192
• Molar Refractivity: 69.5263 cm^3
• Polarizability: 26.63526 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false