RS 23597-190 hydrochloride - ≥98%(HPLC) , CAS No.149719-06-2

CAS: 149719-06-2 Cat. No.: R167424 Molecular Weight: 363.28 PubChem CID: 182592

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-(Piperidine-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate hydrochloride | 4-amino-5-chloro-2-methoxybenzoic acid 3-(1-piperidinyl)propyl ester hydrochloride | ZFA71906 | Benzoic acid, 4-amino-5-chloro-2-methoxy-, 3-(piperidine-1-yl)propyl ester, hydroc

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3-(Piperidine-1-yl)propyl 4-amino-5-chloro-2-methoxybenzoate hydrochloride | 4-amino-5-chloro-2-methoxybenzoic acid 3-(1-piperidinyl)propyl ester hydrochloride | ZFA71906 | Benzoic acid, 4-amino-5-chloro-2-methoxy-, 3-(piperidine-1-yl)propyl ester, hydroc

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

A high affinity, selective competitive antagonist at 5-HT4receptors.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504757722
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757722
• Canonical Smiles: COC1=CC(=C(C=C1C(=O)OCCCN2CCCCC2)Cl)N.Cl
• IUPAC Name: 3-piperidin-1-ylpropyl 4-amino-5-chloro-2-methoxybenzoate;hydrochloride
• InChIKey: QLZLBYYNMGQIAR-UHFFFAOYSA-N
• INCHI: 1S/C16H23ClN2O3.ClH/c1-21-15-11-14(18)13(17)10-12(15)16(20)22-9-5-8-19-6-3-2-4-7-19;/h10-11H,2-9,18H2,1H3;1H
• Isomeric SMILES: COC1=CC(=C(C=C1C(=O)OCCCN2CCCCC2)Cl)N.Cl
• PubChem CID: 182592
• Molecular Weight: 363.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Aminophenyl ethers Methoxyanilines Benzoyl derivatives Phenoxy compounds Anisoles Methoxybenzenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Piperidines Carboxylic acid esters Trialkylamines Amino acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Hydrochlorides Organic oxides Organochlorides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Aminobenzoic acid or derivatives - Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Benzoyl - Phenol ether - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Piperidine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Primary amine - Organic oxygen compound - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic oxide - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
• 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)

HTR4 Tclin 5-hydroxytryptamine receptor 4 (1 Activities)

Discover Target: HTR4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

Discover Target: HTR4

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 100
• Molecular Weight: 363.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 362.116 Da
• Monoisotopic Mass: 362.116 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 350.000
• 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: 2

XLogP3