Olopatadine

CAT: 0024-sc-478660Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-478660Size:25 mg

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CAS Number

113806-05-6

Chemical Information

Olopatadine

2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is a heterotricyclic compound.

CAS Number	113806-05-6
PubChem CID	5281071
IUPAC Name	2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
Molecular Formula	C21H23NO3
Molecular Weight	337.4
XLogP	1.5
Topological Polar Surface Area	49.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	25
Formal Charge	0
Complexity	488

SMILES

CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O

InChI

InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

InChIKey

JBIMVDZLSHOPLA-LSCVHKIXSA-N

Chemical Structure

2D Structure

CAS: 113806-05-6

CID: 5281071

Formula: C21H23NO3

MW: 337.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	337.4
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	337.16779360
Monoisotopic Mass	337.16779360
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BA5442-5	Olopatadine
AR-O01273-01	Alpha-Hydroxy Olopatadine (Olopatadine Impurity A)
B1576-50	Olopatadine HCl
FO26556	(E) -Olopatadine
HY-W062109S	Olopatadine-d6
256102-01	Olopatadine hydrochloride
RM-O162042-01	Olopatadine Impurity 42 (N-Desmethyl Olopatadine)
HY-B0426A-01	Olopatadine (hydrochloride)
286029-01	Olopatadine methanol