PD 144418 oxalate - ≥98%(HPLC) , CAS No.1794760-28-3

CAS: 1794760-28-3 Cat. No.: P287580 Molecular Weight: 372.42 PubChem CID: 53447361

GRADE & PURITY ≥98%(HPLC)

Synonyms

1,2,3,6-TETRAHYDRO-5-[3-(4-METHYLPHENYL)-5-ISOXAZOLYL]-1-PROPYLPYRIDINE OXALATE | BP177453 | J-009071 | SCHEMBL466958 | EX-A6830 | 1794760-28-3 | 1794760-28-3 (oxalate) | FT-0673537 | AKOS030210938 | PD 144418 (oxalate) | DTXSID101336203 | 5-(1-Propyl-1,2

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1, 2, 3, 6-TETRAHYDRO-5-[3-(4-METHYLPHENYL)-5-ISOXAZOLYL]-1-PROPYLPYRIDINE OXALATE | BP177453 | J-009071 | SCHEMBL466958 | EX-A6830 | 1794760-28-3 | 1794760-28-3 (oxalate) | FT-0673537 | AKOS030210938 | PD 144418 (oxalate) | DTXSID101336203 | 5-(1-Propyl-1, 2

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

High affinity, selectiveσ1ligand (Kivalues are 0.08 and 1377 nM forσ1andσ2respectively). Displays no significant activity at a wide range of other receptors, ion channels and enzymes. Antagonizes mescaline-induced scratching in mice following i.p. adminis

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504771261
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771261
• Canonical Smiles: CCCN1CCC=C(C1)C2=CC(=NO2)C3=CC=C(C=C3)C.C(=O)(C(=O)O)O
• IUPAC Name: 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole;oxalic acid
• InChIKey: IWSFHSVGBKPYFN-UHFFFAOYSA-N
• INCHI: 1S/C18H22N2O.C2H2O4/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15;3-1(4)2(5)6/h5-9,12H,3-4,10-11,13H2,1-2H3;(H,3,4)(H,5,6)
• Isomeric SMILES: CCCN1CCC=C(C1)C2=CC(=NO2)C3=CC=C(C=C3)C.C(=O)(C(=O)O)O
• Alternate CAS: 154130-99-1
• PubChem CID: 53447361
• Molecular Weight: 372.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Hydropyridines Dicarboxylic acids and derivatives Isoxazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Toluene - Dicarboxylic acid or derivatives - Hydropyridine - Azole - Isoxazole - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 18.62, Max Conc. mM: 50
• Sensitivity: Moisture sensitive
• Molecular Weight: 372.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 372.169 Da
• Monoisotopic Mass: 372.169 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 432.000
• 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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