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Olopatadine Impurity 20

CAT: 1299-RM-O162020-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O162020-01Size:10 mg
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CAS Number
1628639-06-4
Synonyms
(Z) -2- (11- (3- (dimethylamino) propylidene) -6,11-dihydrodibenzo[b, e]oxepin-2-yl) -2-hydroxyacetic acid
Molecular Formula
C21H23NO4
Molecular Weight
353.41
Target Alternative Name
Olopatadine
Product Name Synonym
(Z) -2- (11- (3- (dimethylamino) propylidene) -6,11-dihydrodibenzo[b, e]oxepin-2-yl) -2-hydroxyacetic acid

Chemical Information

alpha-Hydroxyolopatadine
CAS Number1628639-06-4
PubChem CID71749216
IUPAC Name2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2-hydroxyacetic acid
Molecular FormulaC21H23NO4
Molecular Weight353.4
XLogP0.9
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity518
SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)C(C(=O)O)O
InChI
InChI=1S/C21H23NO4/c1-22(2)11-5-8-17-16-7-4-3-6-15(16)13-26-19-10-9-14(12-18(17)19)20(23)21(24)25/h3-4,6-10,12,20,23H,5,11,13H2,1-2H3,(H,24,25)/b17-8-
InChIKey
WPDCFRNNHUYQGW-IUXPMGMMSA-N
Chemical Structure
2D Structure
2D structure of alpha-Hydroxyolopatadine
CAS: 1628639-06-4
CID: 71749216
Formula: C21H23NO4
MW: 353.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight353.4
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass353.16270821
Monoisotopic Mass353.16270821
Topological Polar Surface Area70 Ų
Heavy Atom Count26
Formal Charge0
Complexity518
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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