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86621-94-5 | BM 15766 sulfate
CAS No: 86621-94-5 Catalog No: AG004P0A MDL No:
Product Description
Catalog Number:
AG004P0A
Chemical Name:
BM 15766 sulfate
CAS Number:
86621-94-5
Molecular Formula:
C22H27ClN2O6S
Molecular Weight:
482.9776
IUPAC Name:
4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid;sulfuric acid
InChI:
InChI=1S/C22H25ClN2O2.H2O4S/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27;1-5(2,3)4/h1-10H,11-17H2,(H,26,27);(H2,1,2,3,4)/b2-1+;
InChI Key:
OVMQIVIYKXXEIT-TYYBGVCCSA-N
SMILES:
OS(=O)(=O)O.Clc1ccc(cc1)C=CCN1CCN(CC1)CCc1ccc(cc1)C(=O)O
Properties
Complexity:
556
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
482.128g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
482.976g/mol
Monoisotopic Mass:
482.128g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| A new class of selective and potent 7-dehydrocholesterol reductase inhibitors. | Journal of medicinal chemistry 20120913 |
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