2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate

• ChemBase ID: 103094
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1
• Canonical SMILES: CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC
• InChI: InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
• InChIKey: CFJMRBQWBDQYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate
• IUPAC Traditional name: pentoxyverine
• Synonyms: 1-Phenylcyclopentanecarboxylic acid 2-(2-diethylaminoethoxy)ethyl ester citrate salt; CARBETAPENTANE CITRATE SALT

Database IDs

• CAS Number: 23142-01-0
• EC Number: 245-449-5
• PubChem SID: 162090542
• PubChem CID: 2562

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.961526
• Log P: 3.9665852
• Molar Refractivity: 97.1698 cm^3
• Polarizability: 38.364464 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.606898

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: GY3500000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02150557

Citrate Salt
High affinity agonist for sigma₁ receptors. Antitussive
White crystalline powder