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14976-57-9 molecular structure
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(2E)-but-2-enedioic acid; 2-{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine

ChemBase ID: 131854
Molecular Formular: C25H30ClNO5
Molecular Mass: 459.9624
Monoisotopic Mass: 459.18125075
SMILES and InChIs

SMILES:
CC(c1ccccc1)(c1ccc(cc1)Cl)OCCC1CCCN1C.C(=C\C(=O)O)/C(=O)O
Canonical SMILES:
Clc1ccc(cc1)C(c1ccccc1)(OCCC1CCCN1C)C.OC(=O)/C=C/C(=O)O
InChI:
InChI=1S/C21H26ClNO.C4H4O4/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;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey:
PMGQWSIVQFOFOQ-WLHGVMLRSA-N

Cite this record

CBID:131854 http://www.chembase.cn/molecule-131854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-but-2-enedioic acid; 2-{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
IUPAC Traditional name
clemastine; fumaric acid
Synonyms
Clemastine fumarate salt
CAS Number
14976-57-9
EC Number
239-055-2
MDL Number
MFCD00137486
PubChem SID
162226131
24278344
PubChem CID
9868848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C8903 external link Add to cart Please log in.
Data Source Data ID
PubChem 9868848 external link

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

Safety Information Bioassay(PubChem)
RTECS
UY0704600 expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C8903 external link
Biochem/physiol Actions
H1 histamine receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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