LOC14 - ≥98%(HPLC) , CAS No.877963-94-5

CAS: 877963-94-5 Cat. No.: L288383 Fórmula: C₁₆H₁₉N₃O₂S Peso molecular: 317.41 Número EC: 174-214-9

GRADE & PURITY ≥98%(HPLC)

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

High affinity protein disulfide isomerase (PDI) modulator (Kd= 62 nM). Forces PDI to adopt an oxidized conformation and suppresses its activity. Neuroprotective.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504764790
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764790
• Sonrisas canónicas: C1CC1C(=O)N2CCN(CC2)CN3C(=O)C4=CC=CC=C4S3
• IUPAC Name: 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one
• InChIKey: YVBSNHLFRIVWFQ-UHFFFAOYSA-N
• INCHI: 1S/C16H19N3O2S/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-16(21)13-3-1-2-4-14(13)22-19/h1-4,12H,5-11H2
• Isómeros SMILES: C1CC1C(=O)N2CCN(CC2)CN3C(=O)C4=CC=CC=C4S3
• Peso molecular: 317.41
• Reaxy-Rn: 29731634
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29731634&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: N-alkylpiperazines Cyclopropanecarboxylic acids and derivatives Benzenoids Thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - N-alkylpiperazine - Cyclopropanecarboxylic acid or derivatives - 1,4-diazinane - Benzenoid - Piperazine - Azole - Heteroaromatic compound - Thiazole - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur 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

Objetivos asociados (humanos)

P4HB Tchem Protein disulfide-isomerase (1 Activities)

Discover Target: P4HB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

P4HB Tchem Protein disulfide-isomerase (716 Activities)

Discover Target: P4HB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 31.74, Max Conc. mM: 100
• Sensibilidad: light sensitive
• Peso molecular: 317.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 317.12 Da
• Monoisotopic Mass: 317.12 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 460.000
• 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: 1

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 877963-94-5, the molecular formula is C16H19N3O2S, and the molecular weight is 317.41 g/mol. InChIKey YVBSNHLFRIVWFQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.