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Isoxepac

CAT: 0013-GTR19216602-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19216602-01Size:1 g
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Description
Isoxepac is a non-steroidal anti-antiphlogistic agent and analgesic.
CAS Number
55453-87-7
Product Name Alternative
Olopatadine USP Related Compound C | HP 549
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (372.77 mM)
Smiles
OC (=O) Cc1ccc2OCc3ccccc3C (=O) c2c1
Molecular Formula
C16H12O4
Molecular Weight
268.268
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Isoxepac

Isoxepac is a dibenzooxazepine.

CAS Number55453-87-7
PubChem CID41448
IUPAC Name2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
Molecular FormulaC16H12O4
Molecular Weight268.26
XLogP2.4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity392
SMILES
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
InChI
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
InChIKey
QFGMXJOBTNZHEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoxepac
CAS: 55453-87-7
CID: 41448
Formula: C16H12O4
MW: 268.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight268.26
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass268.07355886
Monoisotopic Mass268.07355886
Topological Polar Surface Area63.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity392
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-I917700-100MGIsoxepac
HY-W050088R-01Isoxepac (Standard)
HY-W050088SIsoxepac-d6
TRC-D288085-500MG2-Decarboxymethyl-2-carboxy Isoxepac

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