Oxepinac , CAS No.55689-65-1

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

Synonyms

Oxepinac | Oxepinac [INN] | 6,11-Dihydro-11-oxodibenz(b,e)oxepin-3-acetic acid | PF3750D8AE | Oxepinaco [Spanish] | Oxepinacum | Oxepinaco | Oxepinacum [INN-Latin] | Oxepinaco [INN-Spanish] | BRN 1320301 | UNII-PF3750D8AE | di-iso-decylphthalate | 6,11-Di

Storage

Room temperature

Specifications

Sinonimi

Oxepinac | Oxepinac [INN] | 6,11-Dihydro-11-oxodibenz(b,e)oxepin-3-acetic acid | PF3750D8AE | Oxepinaco [Spanish] | Oxepinacum | Oxepinaco | Oxepinacum [INN-Latin] | Oxepinaco [INN-Spanish] | BRN 1320301 | UNII-PF3750D8AE | di-iso-decylphthalate | 6,11-Di

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

2.4

Nomi e identificatori

Sorrisi canonici

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)

Isomeri SMILES

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

PubChem CID

41531

Peso molecolare

268.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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

Obiettivi associati (non umani)

Mus musculus (284745 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 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