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Indole-2-carboxylic Acid - ≥96%, high purity , CAS No.1477-50-5
Basic Description
Synonyms
2-Carboxyindole | 2-Indolylformic acid, NSC 16598
Specifications & Purity
≥96%
Storage Temp
Argon charged
Shipped In
Normal
Product Description
Reactant for total synthesis of (±)-dibromophakellin and analogs，Reactant for synthesis of the pyrrolizidine alkaloid (±)-trachelanthamidine，Reactant for stereoselective preparation of renieramycin G analogs, Reactant for preparation of spirooxoindolepyrrolidines via reduction of indole-2-carboxylic acid followed by oxidation, condensation, reduction, amidation and Kharasch radical cyclization,Reactant for Pd-catalyzed cyclization,Reactant for preparation of N,N′-(pentane)diylbis[indolecarboxamide] and N,N′-[phenylenebis(methylene)]bis[indolecarboxamide] derivatives
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indolecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Indolecarboxylic acids and derivatives
Alternative Parents
Indoles Pyrrole 2-carboxylic acids Substituted pyrroles Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1H-indole-2-carboxylic acid
INCHI
InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
InChIKey
HCUARRIEZVDMPT-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)C=C(N2)C(=O)O
Isomeric SMILES
C1=CC=C2C(=C1)C=C(N2)C(=O)O
WGK Germany
3
Molecular Weight
161.16
Beilstein
124132
Reaxy-Rn
124132
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124132&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in clear yellow solution 5% in ethanol, dimethyl sulfoxide and methanol.
Sensitivity
air sensitive
Melt Point(°C)
202-206°C
Molecular Weight
161.160 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
161.048 Da
Monoisotopic Mass
161.048 Da
Topological Polar Surface Area
53.100 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
193.000
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
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