Fabomotizole hydrochloride - ≥98% , CAS No.173352-39-1

CAS: 173352-39-1 Cat. No.: F412783 Molecular Weight: 343.87 PubChem CID: 9862936

GRADE & PURITY ≥98%

Synonyms

Afobazole hydrochloride | FABOMOTIZOLE MONOHYDROCHLORIDE | YGA35239 | UNII-HDO6HX6NZU | DTXSID50938369 | 1H-BENZIMIDAZOLE, 5-ETHOXY-2-((2-(4-MORPHOLINYL)ETHYL)THIO)-, MONOHYDROCHLORIDE | MENTHYL VALERATE [WHO-DD] | SM-346 | Afobazole HCl | BCP29097 | D279

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Fabomotizole hydrochloride (Fabomotizole, CM346, CM346, Afobazol, Afobazole) exhibits anxiolytic and neuroprotective properties. Fabomotizole hydrochloride is a potentsigma1-receptoragonist with IC50 of 7.1 µM and Ki of 5.9 µM.

Specifications

Synonyms

Afobazole hydrochloride | FABOMOTIZOLE MONOHYDROCHLORIDE | YGA35239 | UNII-HDO6HX6NZU | DTXSID50938369 | 1H-BENZIMIDAZOLE, 5-ETHOXY-2-((2-(4-MORPHOLINYL)ETHYL)THIO)-, MONOHYDROCHLORIDE | MENTHYL VALERATE [WHO-DD] | SM-346 | Afobazole HCl | BCP29097 | D279

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Product Properties

• ALogP: 2.969
• HBD Count: 1
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 504765002
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765002
• Canonical Smiles: CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3.Cl
• IUPAC Name: 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine;hydrochloride
• InChIKey: MYSRFAUFQZYTOV-UHFFFAOYSA-N
• INCHI: 1S/C15H21N3O2S.ClH/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18;/h3-4,11H,2,5-10H2,1H3,(H,16,17);1H
• Isomeric SMILES: CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3.Cl
• Alternate CAS: 173352-21-1
• PubChem CID: 9862936
• Molecular Weight: 343.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenol ethers Alkylarylthioethers Alkyl aryl ethers Morpholines Imidazoles Heteroaromatic compounds Trialkylamines Sulfenyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Morpholine - Oxazinane - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Tertiary amine - Tertiary aliphatic amine - Sulfenyl compound - Azacycle - Oxacycle - Ether - Dialkyl ether - Thioether - Organic nitrogen compound - Hydrochloride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

Chemical and Physical Properties

• Solubility: DMSO，Ethanol，Water，69 mg/mL(200.66 mM)
• Sensitivity: Moisture sensitive
• DMSO(mg / mL) Max Solubility: 69
• DMSO(mM) Max Solubility: 200.657225114142
• Water(mg / mL) Max Solubility: 69
• Water(mM) Max Solubility: 200.657225114142
• Molecular Weight: 343.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 343.112 Da
• Monoisotopic Mass: 343.112 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 315.000
• 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