Indorenate hydrochloride - ≥95% , CAS No.72318-55-9

CAS: 72318-55-9 Cat. No.: I337663 Molecular Weight: 248.283646

GRADE & PURITY ≥95%

Synonyms

1,2-Dichloro-4-nitro-benzene | METHYL (+/-)-.ALPHA.-(AMINOMETHYL)-5-METHOXYINDOLE-3-ACETATE MONOHYDROCHLORIDE | 5-Methoxytryptamine, beta-methylcarboxylate hydrochloride | 1H-INDOLE-3-ACETIC ACID, .ALPHA.-(AMINOMETHYL)-5-METHOXY-, METHYL ESTER, MONOHYDROC

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Indorenate hydrochloride is a 5-HT receptor agonist with high affinity for 5-HT1A receptors (pK|d|= 7.8) and lower affinity for 5-HT|1B|and 5-HT|2C|receptors (pK|d|values are 5.44 and 6.49 respectively).

Specifications

Synonyms

1, 2-Dichloro-4-nitro-benzene | METHYL (+/-)-.ALPHA.-(AMINOMETHYL)-5-METHOXYINDOLE-3-ACETATE MONOHYDROCHLORIDE | 5-Methoxytryptamine, beta-methylcarboxylate hydrochloride | 1H-INDOLE-3-ACETIC ACID, .ALPHA.-(AMINOMETHYL)-5-METHOXY-, METHYL ESTER, MONOHYDROC

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504754645
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754645
• Canonical Smiles: COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC.Cl
• IUPAC Name: methyl 3-amino-2-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
• InChIKey: KLGSBANGKXGRTA-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O3.ClH/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2;/h3-5,7,10,15H,6,14H2,1-2H3;1H
• Isomeric SMILES: COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC.Cl
• Alternate CAS: 73758-06-2
• Molecular Weight: 248.283646
• Reaxy-Rn: 4611165
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4611165&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: Beta amino acids and derivatives 3-alkylindoles Anisoles Alkyl aryl ethers Aralkylamines Substituted pyrroles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Hydrochlorides Organic oxides Monoalkylamines Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - Beta amino acid or derivatives - 3-alkylindole - Indole - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Methyl ester - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Primary aliphatic amine - Hydrochloride - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - 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(non-human)

Felis catus (3858 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble to 100 mM in Water and to 100 mM in DMSO
• Molecular Weight: 284.740 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 284.093 Da
• Monoisotopic Mass: 284.093 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 298.000
• 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: 2

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