4-Chloroindole-3-acetic acid (4-Cl-IAA) - ≥97% , CAS No.2519-61-1

CAS: 2519-61-1 Cat. No.: C192313 Molecular Weight: 209.63 EC Number: 821-329-3

GRADE & PURITY ≥97%

Synonyms

MFCD00216155 | (4-chloro-1H-indol-3-yl)acetic acid | A817695 | DTXSID10179857 | 4-chloro-1H-indole-3-acetic acid | 4-Chloroindole-3-acetate | AKOS005207277 | NSC295294 | NSC-295294 | Z1269128767 | 1H-Indole-3-acetic acid, 4-chloro- | 2-(4-chloranyl-1H-ind

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

4-Chloroindole-3-acetic acid (4-Cl-IAA) is a chlorinated analogue of indole-3-acetic acid (IAA) auxin that functions as a plant hormone, which is found in the seeds of Medicago truncatula、Melilotus indicus and Trifolium.

Specifications

Synonyms

MFCD00216155 | (4-chloro-1H-indol-3-yl)acetic acid | A817695 | DTXSID10179857 | 4-chloro-1H-indole-3-acetic acid | 4-Chloroindole-3-acetate | AKOS005207277 | NSC295294 | NSC-295294 | Z1269128767 | 1H-Indole-3-acetic acid, 4-chloro- | 2-(4-chloranyl-1H-ind

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)Cl)C(=CN2)CC(=O)O
• IUPAC Name: 2-(4-chloro-1H-indol-3-yl)acetic acid
• InChIKey: WNCFBCKZRJDRKZ-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)
• Isomeric SMILES: C1=CC2=C(C(=C1)Cl)C(=CN2)CC(=O)O
• Molecular Weight: 209.63
• Reaxy-Rn: 170659
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=170659&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: 3-alkylindoles Substituted pyrroles Benzenoids Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Aryl chloride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
• External Descriptors: chloroindole-3-acetic acid

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)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

Associated Targets(non-human)

V79 (1637 Activities)

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

Brassica rapa subsp. pekinensis (26 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 209.630 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 209.024 Da
• Monoisotopic Mass: 209.024 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• 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