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Home Nitriles (S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide

(S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide

CAS No.:
59729-32-7
Catalog Number:
AG00IALI
Molecular Formula:
C20H22BrFN2O
Molecular Weight:
405.3039
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%(HPLC)
In Stock USA
United States
$60
- +
25mg
99%(HPLC)
In Stock USA
United States
$113
- +
100mg
99%(HPLC)
In Stock USA
United States
$203
- +
Product Description
Catalog Number:
AG00IALI
Chemical Name:
(S)-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide
CAS Number:
59729-32-7
Molecular Formula:
C20H22BrFN2O
Molecular Weight:
405.3039
MDL Number:
MFCD02101306
IUPAC Name:
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
InChI:
InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
InChI Key:
WIHMBLDNRMIGDW-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F.Br
EC Number:
261-890-6
NSC Number:
758684
Properties
Complexity:
466  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.09g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
405.311g/mol
Monoisotopic Mass:
404.09g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
36.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
Literature
Title Journal
Species comparison of in vivo P-glycoprotein-mediated brain efflux using mdr1a-deficient rats and mice. Drug metabolism and disposition: the biological fate of chemicals 20120301
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum. Nature chemical biology 20091001
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties