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Home Halogens methyl[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate

methyl[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate

CAS No.:
97055-84-0
Catalog Number:
AG006NYQ
Molecular Formula:
C20H23ClNO4-
Molecular Weight:
376.8539
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Product Description
Catalog Number:
AG006NYQ
Chemical Name:
methyl[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate
CAS Number:
97055-84-0
Molecular Formula:
C20H23ClNO4-
Molecular Weight:
376.8539
MDL Number:
MFCD00467451
IUPAC Name:
(4-methyl-2-oxochromen-7-yl) 2-(trimethylazaniumyl)ethyl phosphate
InChI:
InChI=1S/C15H20NO6P/c1-11-9-15(17)21-14-10-12(5-6-13(11)14)22-23(18,19)20-8-7-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3
InChI Key:
XFDMHBWTKCGCSD-UHFFFAOYSA-N
SMILES:
CC(Cc1ccc(cc1)OC(C(=O)[O-])C)NCC(c1cccc(c1)Cl)O
Properties
Complexity:
518  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.103g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
341.3g/mol
Monoisotopic Mass:
341.103g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
84.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
Literature
Title Journal
A new fluorimetric enzyme assay for the diagnosis of Niemann-Pick A/B, with specificity of natural sphingomyelinase substrate. Journal of inherited metabolic disease 20050101
Properties