6-Fluoroindole-3-acetic acid - ≥98% , CAS No.443-75-4

CAS: 443-75-4 Cat. No.: F352426 Molecular Weight: 193.17 EC Number: 671-591-6

GRADE & PURITY ≥98%

Synonyms

F-4840 | FS-1257 | OOEZASHYQRURRT-UHFFFAOYSA-N | 1H-Indole-3-aceticacid, 6-fluoro- | MFCD01074503 | MFCD1074503 | 2-(6-fluoro-1h-indol-3-yl)aceticacid | 6-FLUOROINDOLE-3acetic acid | 6-Fluoroindole-3-acetic acid | SY012016 | AKOS005259140 | FT-0621133 | (

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Application：

6-Fluoroindole-3-acetic Acid is a halogenated indole 3-acetic acid derivative that contains a bulky electron withdrawing fluorine making it more favorable for inhibitory activity related to cancer therapy.

Specifications

Synonyms

F-4840 | FS-1257 | OOEZASHYQRURRT-UHFFFAOYSA-N | 1H-Indole-3-aceticacid, 6-fluoro- | MFCD01074503 | MFCD1074503 | 2-(6-fluoro-1h-indol-3-yl)aceticacid | 6-FLUOROINDOLE-3acetic acid | 6-Fluoroindole-3-acetic acid | SY012016 | AKOS005259140 | FT-0621133 | (

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%

Names and Identifiers

• Pubchem Sid: 504761878
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761878
• Canonical Smiles: C1=CC2=C(C=C1F)NC=C2CC(=O)O
• IUPAC Name: 2-(6-fluoro-1H-indol-3-yl)acetic acid
• InChIKey: OOEZASHYQRURRT-UHFFFAOYSA-N
• INCHI: 1S/C10H8FNO2/c11-7-1-2-8-6(3-10(13)14)5-12-9(8)4-7/h1-2,4-5,12H,3H2,(H,13,14)
• Isomeric SMILES: C1=CC2=C(C=C1F)NC=C2CC(=O)O
• Molecular Weight: 193.17
• Reaxy-Rn: 156644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=156644&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 fluorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - 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: 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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol
• Melt Point(°C): 160-170° C
• Molecular Weight: 193.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.054 Da
• Monoisotopic Mass: 193.054 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