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6,11-Dihydro-11-oxodibenzo[b,e]oxepin-2-acetic Acid - 10mM in DMSO, high purity , CAS No.55453-87-7
Basic Description
Synonyms
Isoxepac | 55453-87-7 | 2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid | 6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic acid | Artil | HP 549 | P 720549 | 6,11-Dihydro-11-oxodibenz[b,e]oxepin-2-acetic acid | 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid |
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
have Antiinflammatory Activity
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzoxepines
Subclass
Dibenzoxepines
Intermediate Tree Nodes
Not available
Direct Parent
Dibenzoxepines
Alternative Parents
Aryl ketones Alkyl aryl ethers Benzenoids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Dibenzoxepine - Aryl ketone - Alkyl aryl ether - Benzenoid - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
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
Smiles
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
Isomeric SMILES
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
RTECS
HQ4110000
Molecular Weight
268.27
Reaxy-Rn
1320243
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1320243&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
140.0-142.0°C
Molecular Weight
268.260 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
268.074 Da
Monoisotopic Mass
268.074 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
392.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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