DIOA - Moligand™ , Inhibitor of K-Cl cotransporter 1;Inhibitor of K-Cl cotransporter 2;Inhibitor of K-Cl cotransporter 3;Inhibitor of K-Cl cotransporter 4, CAS No.81166-34-9, Inhibitor of K-Cl cotransporter 1;Inhibitor of K-Cl cotransporter 2;Inhibitor of K-Cl cotransporter 3;Inhibitor of K-Cl cotransporter 4

CAS: 81166-34-9 Cat. No.: D609903 PubChem CID: 5017

GRADE & PURITY Moligand™

Synonyms

(+)[(2-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]acetic acid | DTXSID40909922 | SCHEMBL11026309 | 2-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid | dihydroindenyl-oxyalkanoic acid | Dioa |

Storage

Room temperature

Specifications

Synonyme

(+)[(2-butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]acetic acid | DTXSID40909922 | SCHEMBL11026309 | 2-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid | dihydroindenyl-oxyalkanoic acid | Dioa |

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of K-Cl cotransporter 1;Inhibitor of K-Cl cotransporter 2;Inhibitor of K-Cl cotransporter 3;Inhibitor of K-Cl cotransporter 4

Namen und Kennungen

Kanonisches Lächeln

CCCCC1(Cc2c(C1=O)c(Cl)c(c(c2)OCC(=O)O)Cl)C1CCCC1

IUPAC Name

2-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]acetic acid

InChIKey

YAWWQIFONIPBKT-UHFFFAOYSA-N

INCHI

1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)

Isomere SMILES

CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3

PubChem CID

5017

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Phenoxyacetic acid derivatives Aryl alkyl ketones Alkyl aryl ethers Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenoxyacetate - Indanone - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Aryl chloride - Aryl halide - Vinylogous halide - Ketone - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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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SLC12A6 Tbio Solute carrier family 12 member 6 (0 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 399.300 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 398.105 Da
• Monoisotopic Mass: 398.105 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 534.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1