Oxepinac , CAS No.55689-65-1

CAS: 55689-65-1 Cat. No.: O667900 Summenformel: C₁₆H₁₂O₄ Molekulargewicht: 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

Synonyme

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

Produkteigenschaften

ALogP

2.4

Namen und Kennungen

Kanonisches Lächeln

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)

Isomere SMILES

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

PubChem CID

41531

Molekulargewicht

268.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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