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

• ChemBase ID: 47413
• Molecular Formular: C12H16Cl2N2O3
• Molecular Mass: 307.17304
• Monoisotopic Mass: 306.05379774
• SMILES: [N+](=O)(c1cc(c(OCC2CNCCC2)cc1)Cl)[O-].Cl
• Canonical SMILES: Clc1cc(ccc1OCC1CCCNC1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C12H15ClN2O3.ClH/c13-11-6-10(15(16)17)3-4-12(11)18-8-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7-8H2;1H
• InChIKey: HOXANFJVRIVLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561271
• PubChem SID: 162052176
• PubChem CID: 56831286

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71636814
• LogD (pH = 7.4): -0.058780618
• Log P: 2.5055192
• Molar Refractivity: 69.5263 cm^3
• Polarizability: 26.657566 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