Isoxazole - Moligand™, ≥98% , CAS No.288-14-2

CAS: 288-14-2 Cat. No.: I133354 Molecular Weight: 69.06 Beilstein Registry Number: 27,14 EC Number: 206-018-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID7059775 | Isooxazole | 1,2-oxazole | EINECS 206-018-7 | Q-201258 | AKOS005254996 | 00SRW0M6PW | A819607 | 1-Oxa-2-azacyclopentadiene | AM81392 | F14866 | HY-W010649 | I0372 | FT-0627539 | F0001-0901 | NSC 137774 | UNII-00SRW0M6PW | ISOXAZOLE | AC-16

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Isoxazole are described as inhibitors of acetylcholinesterase (AChE). Isoxazole ligands bind to and inhibit the Sxc- antiporter.

Specifications

Synonyms

DTXSID7059775 | Isooxazole | 1, 2-oxazole | EINECS 206-018-7 | Q-201258 | AKOS005254996 | 00SRW0M6PW | A819607 | 1-Oxa-2-azacyclopentadiene | AM81392 | F14866 | HY-W010649 | I0372 | FT-0627539 | F0001-0901 | NSC 137774 | UNII-00SRW0M6PW | ISOXAZOLE | AC-16

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751808
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751808
• Canonical Smiles: C1=CON=C1
• IUPAC Name: 1,2-oxazole
• InChIKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N
• INCHI: 1S/C3H3NO/c1-2-4-5-3-1/h1-3H
• Isomeric SMILES: C1=CON=C1
• WGK Germany: 3
• Molecular Weight: 69.06
• Beilstein: 27,14
• Reaxy-Rn: 103773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=103773&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• External Descriptors: isoxazoles - mancude organic heteromonocyclic parent - monocyclic heteroarene

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4270
• Flash Point(°F): 53.6 °F
• Flash Point(°C): 12°C(lit.)
• Boil Point(°C): 93-95 °C
• Molecular Weight: 69.060 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 69.0215 Da
• Monoisotopic Mass: 69.0215 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 30.100
• 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