R(+)-IAA-94 - ≥98% , CAS No.54197-31-8

CAS: 54197-31-8 Cat. No.: I345659 Molecular Weight: 357.23

GRADE & PURITY ≥98%

Synonyms

R(+)-Methylindazone | (S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)aceticacid | CHEBI:34794 | KBioSS_000075 | KBioGR_000075 | R(+)-IAA-94 | NCGC00094034-03 | Bio1_001058 | CBiol_001794 | KBio2_000075 | HMS1791D17 | KBio3

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

IAA-94 is an indanyloxyacetic acid blocker of epithelial chloride channels. IAA-94 has been employed in modulating chloride channel function to probe the dynamics and function of the channels. The high affinity of IAA-94 for the chloride channel has been exploited for isolation and reconstitution of these proteins.

Specifications

Synonyms

R(+)-Methylindazone | (S)-2-((6, 7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2, 3-dihydro-1H-inden-5-yl)oxy)aceticacid | CHEBI:34794 | KBioSS_000075 | KBioGR_000075 | R(+)-IAA-94 | NCGC00094034-03 | Bio1_001058 | CBiol_001794 | KBio2_000075 | HMS1791D17 | KBio3

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• pKa: pKa: 2.80
• Ki Data: mammalian skeletal muscle and epithelial chloride channel: Ki= 1 μM (bovine kidney cortex microsomes)

Names and Identifiers

• Canonical Smiles: CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
• IUPAC Name: 2-[[(2S)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]acetic acid
• InChIKey: RNOJGTHBMJBOSP-KRWDZBQOSA-N
• INCHI: 1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m0/s1
• Isomeric SMILES: C[C@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
• WGK Germany: 3
• Molecular Weight: 357.23
• Reaxy-Rn: 1893792
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1893792&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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: indanones

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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

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HEK293 (82097 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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SNCA Tchem Alpha-synuclein (10960 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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BLM Tchem Bloom syndrome protein (4248 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Pan troglodytes (415 Activities)

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Canis familiaris (36305 Activities)

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Felis catus (3858 Activities)

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Rattus norvegicus (775804 Activities)

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pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (25 mg/ml), ethanol (20 mg/ml), water (0.2 mg/ml), and 0.1 M NaOH (2.8 mg/ml). Insoluble in dilute aqueous acid:.
• Refractive Index: n20D1.60 (Predicted)
• Specific Rotation[α]: α22/D +36.4°, c = 0.86 in methanol
• Boil Point(°C): ~537.2° C at 760 mmHg (Predicted)
• Melt Point(°C): 74-76° C
• Molecular Weight: 357.200 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 356.058 Da
• Monoisotopic Mass: 356.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 491.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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