Y-29794 oxalate - ≥96%(HPLC) , CAS No.146794-84-5

CAS: 146794-84-5 Cat. No.: Y286977 Molecular Weight: 508.69 PubChem CID: 45073463

GRADE & PURITY ≥96%(HPLC)

Synonyms

EC-000.2495 | Y-29794 OXALATE | J-005658 | Y-29794;Y29794 | HMS3414M09 | HMS3268I17 | WFA79484 | [2-[[8-(Dimethylamino)octyl]thio]-6-(1-methylethyl)-3-pyridinyl]-2-thienylmethanoneoxalate | (2-((8-(Dimethylamino)octyl)thio)-6-isopropylpyridin-3-yl)(thioph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EC-000.2495 | Y-29794 OXALATE | J-005658 | Y-29794;Y29794 | HMS3414M09 | HMS3268I17 | WFA79484 | [2-[[8-(Dimethylamino)octyl]thio]-6-(1-methylethyl)-3-pyridinyl]-2-thienylmethanoneoxalate | (2-((8-(Dimethylamino)octyl)thio)-6-isopropylpyridin-3-yl)(thioph

Specifications & Purity

≥96%(HPLC)

Biochemical and Physiological Mechanisms

Inhibitor of prolyl endopeptidase, a serine peptidase that may be implicated in the biosynthesis of amyloidβ-peptide. Potently inhibits rat brain prolyl endopeptidase (Ki= 0.95 nM)in vitro, and prevents amyloidβ-peptide depositionin vivo. Orally active an

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.

Purity

≥96%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)C1=NC(=C(C=C1)C(=O)C2=CC=CS2)SCCCCCCCCN(C)C.C(=O)(C(=O)O)O
• IUPAC Name: [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-ylpyridin-3-yl]-thiophen-2-ylmethanone;oxalic acid
• InChIKey: UUSSHPPSOUAHHP-UHFFFAOYSA-N
• INCHI: 1S/C23H34N2OS2.C2H2O4/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4;3-1(4)2(5)6/h11-14,17-18H,5-10,15-16H2,1-4H3;(H,3,4)(H,5,6)
• Isomeric SMILES: CC(C)C1=NC(=C(C=C1)C(=O)C2=CC=CS2)SCCCCCCCCN(C)C.C(=O)(C(=O)O)O
• PubChem CID: 45073463
• Molecular Weight: 508.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: Thiophene carboxylic acids and derivatives Aryl ketones Alkylarylthioethers Vinylogous thioesters Dicarboxylic acids and derivatives Heteroaromatic compounds Trialkylamines Sulfenyl compounds Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Pyridine carboxylic acid or derivatives - Aryl thioether - Thiophene carboxylic acid or derivatives - Aryl ketone - Alkylarylthioether - Dicarboxylic acid or derivatives - Vinylogous thioester - Heteroaromatic compound - Thiophene - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Carboxylic acid derivative - Sulfenyl compound - Carboxylic acid - Thioether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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:ethanol, Max Conc. mg/mL: 7.63, Max Conc. mM: 15 with gentle warming; Solvent:DMSO, Max Conc. mg/mL: 7.63, Max Conc. mM: 15
• Molecular Weight: 508.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 14
• Exact Mass: 508.207 Da
• Monoisotopic Mass: 508.207 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 516.000
• 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