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

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

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

mGluR antagonist; inhibitor of mGluR5 ;

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 2.261
• Legame rotabile: 1

Nomi e identificatori

• Pubchem Sid: 528768024
• Sorrisi canonici: 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
• Isomeri SMILES: CC1CCCCN1C(=O)C2=CN=C(C=C2)Cl
• PubChem CID: 4001082
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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