2-(morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 132928
• Molecular Formular: C19H28ClNO3
• Molecular Mass: 353.88352
• Monoisotopic Mass: 353.17577144
• SMILES: c1ccc(cc1)C1(CCCCC1)C(=O)OCCN1CCOCC1.Cl
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)OCCN1CCOCC1.Cl
• InChI: InChI=1S/C19H27NO3.ClH/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17;/h1,3-4,7-8H,2,5-6,9-16H2;1H
• InChIKey: QUJWFJNHTBKCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: 2-(morpholin-4-yl)ethyl 1-phenylcyclohexane-1-carboxylate hydrochloride
• Synonyms: 2-(4-morpholinethyl)-1-phenylcyclohexanecarboxylate hydrochloride; PRE-084

Database IDs

• MDL Number: MFCD00673883
• PubChem SID: 162227205; 24278627
• PubChem CID: 11314197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8968062
• LogD (pH = 7.4): 3.5085382
• Log P: 3.526013
• Molar Refractivity: 90.3046 cm^3
• Polarizability: 35.790855 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≤24 mg/mL
• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... OPRS1(10280)rat ... Oprs1(29336), Slc6a3(24898)

DETAILS

Sigma Aldrich - P2607

Biochem/physiol Actions
Potent and highly selective σ1 opioid receptor agonist.