1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine dihydrochloride

• ChemBase ID: 153697
• Molecular Formular: C24H40Cl2N2O
• Molecular Mass: 443.4932
• Monoisotopic Mass: 442.25176927
• SMILES: COc1cccc2c1CCCC2CCCN1CCN(CC1)C1CCCCC1.Cl.Cl
• Canonical SMILES: COc1cccc2c1CCCC2CCCN1CCN(CC1)C1CCCCC1.Cl.Cl
• InChI: InChI=1S/C24H38N2O.2ClH/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21;;/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3;2*1H
• InChIKey: DSRBJOQIBXACIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine dihydrochloride
• Synonyms: 1-Cyclohexyl-4-(3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-n-propyl)piperazine dihydrochloride; PB28 dihydrochloride

Database IDs

• CAS Number: 172906-90-0
• MDL Number: MFCD06798349
• PubChem SID: 162247836
• PubChem CID: 46861545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.985525
• LogD (pH = 7.4): 3.3137686
• Log P: 5.3624434
• Molar Refractivity: 114.4738 cm^3
• Polarizability: 44.90678 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ~10 mg/mL at 60 °C
• Apperance: white solid

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (HPLC)
• Linear Formula: C24H40Cl2N2O

DETAILS

Sigma Aldrich - P9246

Biochem/physiol Actions
Selective σ2 opioid receptor ligand; putative σ2 agonist