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15686-51-8 molecular structure
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(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 and InChIs

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

Cite this record

CBID:130405 http://www.chembase.cn/molecule-130405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
IUPAC Traditional name
clemastine
Brand Name
Tavist-1
Synonyms
Clemastine
CAS Number
15686-51-8
PubChem SID
162224684
PubChem CID
26987
CHEBI ID
3738
ATC CODE
R06AA04
D04AA14
CHEMBL
1626
Chemspider ID
25129
DrugBank ID
DB00283
KEGG ID
D03535
Unique Ingredient Identifier
95QN29S1ID
Wikipedia Title
Clemastine
Medline Plus
a682542

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5297673  LogD (pH = 7.4) 2.7880056 
Log P 4.923333  Molar Refractivity 101.6476 cm3
Polarizability 39.855114 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Bioavailability
39.2% expand Show data source
Excretion
Renal expand Show data source
Half Life
21.3 Hours expand Show data source
Metabolism
Hepatic expand Show data source
Legal Status
Unscheduled;
OTC
expand Show data source
Pregnancy Category
B (USA) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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