(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine

• ChemBase ID: 130405
• Molecular Formular: C21H26ClNO
• Molecular Mass: 343.89024
• Monoisotopic Mass: 343.17029214
• SMILES: Clc1ccc(cc1)[C@](OCC[C@@H]1N(C)CCC1)(c1ccccc1)C
• Canonical SMILES: Clc1ccc(cc1)[C@@](c1ccccc1)(OCC[C@H]1CCCN1C)C
• InChI: InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
• IUPAC Traditional name: clemastine
• Brand Name: Tavist-1
• Synonyms: Clemastine

Database IDs

• CAS Number: 15686-51-8
• PubChem SID: 162224684
• PubChem CID: 26987
• CHEBI ID: 3738
• ATC CODE: D04AA14; R06AA04
• CHEMBL: 1626
• Chemspider ID: 25129
• DrugBank ID: DB00283
• KEGG ID: D03535
• Unique Ingredient Identifier: 95QN29S1ID
• Wikipedia Title: Clemastine
• Medline Plus: a682542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5297673
• LogD (pH = 7.4): 2.7880056
• Log P: 4.923333
• Molar Refractivity: 101.6476 cm^3
• Polarizability: 39.855114 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Bioavailability: 39.2%
• Excretion: Renal
• Half Life: 21.3 Hours
• Metabolism: Hepatic
• Legal Status: Unscheduled;; OTC
• Pregnancy Category: B (USA)