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· · COA & SDS available for every product · Same-day shipping on in-stock items Oxepinac , CAS No.55689-65-1
Synonyms
Oxepinac|Oxepinac [INN]|6,11-Dihydro-11-oxodibenz(b,e)oxepin-3-acetic acid|Oxepinaco [Spanish]|Oxepinacum|Oxepinaco|Oxepinacum [INN-Latin]|Oxepinaco [INN-Spanish]|di-iso-decylphthalate|6,11-Dihydro-11-oxo-dibenz(b,e)oxepin-3-acetic acid|2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetic acid|6,11-Dihydro-11-oxodibenz(b,e)oxepin-3-essigsaure [German]|OXEPINAC [JAN]|6,11-Dihydro-11-oxodibenz(b,e)oxepin-3-essigsaure|DIBENZ(b,e)OXEPIN-3-ACETIC ACID, 6,11-DIHYDRO-11-OXO-|(11-Oxo-6,11-dihydro-dibenzo[b,e]oxepin-3-yl)-acetic acid|2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl)acetic acid
Specifications Synonyms
Oxepinac | Oxepinac [INN] | 6,11-Dihydro-11-oxodibenz(b,e)oxepin-3-acetic acid | Oxepinaco [Spanish] | Oxepinacum | Oxepinaco | Oxepinacum [INN-Latin] | Oxepinaco [INN-Spanish] | di-iso-decylphthalate | 6,11-Dihydro-11-oxo-dibenz(b,e)oxepin-3-acetic acid | 2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetic acid | 6,11-Dihydro-11-oxodibenz(b,e Show more
Product Properties Names and Identifiers Canonical Smiles
C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)O
IUPAC Name
2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetic acid
InChIKey
PYIHCGFQQSKYBO-UHFFFAOYSA-N
INCHI
1S/C16H12O4/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
Isomeric SMILES
C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)O
Advanced Data 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.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties 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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