Isoxepac

CAT: 0127-BUP18108-02Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-BUP18108-02Size:1 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

55453-87-7

Synonyms

Olopatadine USP Related Compound C

Purity

=98%

Smiles

O=C1C=2C(OCC=3C1=CC=CC3)=CC=C(CC(O)=O)C2

Chemical Information

Isoxepac

Isoxepac is a dibenzooxazepine.

CAS Number	55453-87-7
PubChem CID	41448
IUPAC Name	2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
Molecular Formula	C16H12O4
Molecular Weight	268.26
XLogP	2.4
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	392

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

CAS: 55453-87-7

CID: 41448

Formula: C16H12O4

MW: 268.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	268.26
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	268.07355886
Monoisotopic Mass	268.07355886
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	392
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TRC-I917700-100MG	Isoxepac
HY-W050088R-01	Isoxepac (Standard)
HY-W050088S	Isoxepac-d6
TRC-D288085-500MG	2-Decarboxymethyl-2-carboxy Isoxepac