Oxepinac , CAS No.55689-65-1

CAS: 55689-65-1 Cat. No.: O667900 Fórmula: C₁₆H₁₂O₄ Peso molecular: 268.26 PubChem CID: 41531

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

Storage

Room temperature

Especificaciones

Sinónimos

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

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

2.4

Nombres e identificadores

Sonrisas canónicas

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)

Isómeros SMILES

C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)O

PubChem CID

41531

Peso molecular

268.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxepines
      • Subclass Dibenzoxepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

AKR1B1 Tclin Aldose reductase (1 Activities)

Discover Target: AKR1B1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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