3-[2-(propan-2-yloxy)phenoxy]piperidine

• ChemBase ID: 297612
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: CC(C)Oc1ccccc1OC1CCCNC1
• Canonical SMILES: CC(Oc1ccccc1OC1CCCNC1)C
• InChI: InChI=1S/C14H21NO2/c1-11(2)16-13-7-3-4-8-14(13)17-12-6-5-9-15-10-12/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3
• InChIKey: QCCYVFAQQRSICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propan-2-yloxy)phenoxy]piperidine
• IUPAC Traditional name: 3-(2-isopropoxyphenoxy)piperidine
• Synonyms: 3-(2-Isopropoxyphenoxy)piperidine; 3-(2-异丙氧基苯氧基)哌啶

Database IDs

• CAS Number: 902837-37-0
• MDL Number: MFCD08060995
• PubChem SID: 180683143
• PubChem CID: 24208825

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6296239
• LogD (pH = 7.4): 0.51859355
• Log P: 2.5324473
• Molar Refractivity: 68.0874 cm^3
• Polarizability: 27.215471 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%