Roxatidine Acetate HCl - ≥99% , CAS No.93793-83-0

CAS: 93793-83-0 Cat. No.: R129246 Molecular Weight: 384.9 EC Number: 685-494-1 PubChem CID: 56704

GRADE & PURITY ≥99%

Synonyms

2-Acetoxy-N-(3-(m-(1-piperidinylmethyl)phenoxy)propyl)acetamide hydrochloride | 2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate hydrochloride | Acetamide, 2-hydroxy-N-(3-(m-(piperidinomethyl)phenoxy)propyl)-, acetate (ester), hydro

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Roxatidine Acetate HCl is a specific and competitive histamin H2-receptor antagonist, with IC50 of 3.2 μM, inhibits gastric acid secretion and ulcer formation.
An antagonist of the histamine H2-receptor.

Specifications

Synonyms

2-Acetoxy-N-(3-(m-(1-piperidinylmethyl)phenoxy)propyl)acetamide hydrochloride | 2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate hydrochloride | Acetamide, 2-hydroxy-N-(3-(m-(piperidinomethyl)phenoxy)propyl)-, acetate (ester), hydro

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Roxatidine Acetate Hydrochloride is a histamine H2-receptor antagonist used in ulcer treatment. This compound has been found to inhibit platelet function in vitro.Selective, competitive H 2 receptor antagonist (IC 50 = 3.2μM). Inhibits platelet function.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504753692
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753692
• Canonical Smiles: CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2.Cl
• IUPAC Name: [2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate;hydrochloride
• InChIKey: FEWCTJHCXOHWNL-UHFFFAOYSA-N
• INCHI: 1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H
• Isomeric SMILES: CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2.Cl
• PubChem CID: 56704
• Molecular Weight: 384.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Benzylamines Phenol ethers Phenoxy compounds Phenylmethylamines Alkyl aryl ethers Aralkylamines Amino acids and derivatives Carboxylic acid esters Secondary carboxylic acid amides Trialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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)

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 77 mg/mL Water 77 mg/mL Ethanol 12 mg/mL
• Melt Point(°C): 148 °C
• Molecular Weight: 384.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 384.182 Da
• Monoisotopic Mass: 384.182 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 410.000
• 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

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