WAY-313218 - 10mM in DMSO , CAS No.260428-69-1

CAS: 260428-69-1 Cat. No.: W422916 Molecular Weight: 297.37 PubChem CID: 768413

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

11β-hydroxysteroid dehydrogenase type 1 modulator; inhibitor of p38a kinase;

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 4.106
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 528767871
• Canonical Smiles: C1CN(CCC1CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
• IUPAC Name: (4-benzylpiperidin-1-yl)-(4-fluorophenyl)methanone
• InChIKey: VALGZDLHWXYOBZ-UHFFFAOYSA-N
• INCHI: 1S/C19H20FNO/c20-18-8-6-17(7-9-18)19(22)21-12-10-16(11-13-21)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2
• Isomeric SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F
• PubChem CID: 768413
• Molecular Weight: 297.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines 4-benzylpiperidines 4-halobenzoic acids and derivatives Benzamides Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-benzoylpiperidine - N-benzoylpiperidine - Benzylpiperidine - 4-benzylpiperidine - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 297.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 297.153 Da
• Monoisotopic Mass: 297.153 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 350.000
• 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