WAY-348105 - 10mM in DMSO , CAS No.385408-28-6

CAS: 385408-28-6 Cat. No.: W423786 Fórmula: C₁₂H₁₅ClN₂O Peso molecular: 238.71 PubChem CID: 4001082

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

mGluR antagonist; inhibitor of mGluR5 ;

Specifications

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

2.261

Ligação rotativa

1

Nomes e identificadores

Pubchem Sid

528768024

Sorrisos canónicos

CC1CCCCN1C(=O)C2=CN=C(C=C2)Cl

IUPAC Name

(6-chloropyridin-3-yl)-(2-methylpiperidin-1-yl)methanone

InChIKey

XCBFDGHHGVSHQB-UHFFFAOYSA-N

INCHI

1S/C12H15ClN2O/c1-9-4-2-3-7-15(9)12(16)10-5-6-11(13)14-8-10/h5-6,8-9H,2-4,7H2,1H3

SMILES isoméricas

CC1CCCCN1C(=O)C2=CN=C(C=C2)Cl

PubChem CID

4001082

Peso molecular

238.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: N-acylpiperidines 2-halopyridines Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Pyridine carboxylic acid or derivatives - 2-halopyridine - Aryl chloride - Aryl halide - Piperidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 238.710 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 238.087 Da
• Monoisotopic Mass: 238.087 Da
• Topological Polar Surface Area: 33.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1