WAY-325448 - 10mM in DMSO , CAS No.494852-40-3

CAS: 494852-40-3 Cat. No.: W424268 Molecular Weight: 368.25 PubChem CID: 1269679

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

11β-hydroxysteroid dehydrogenase type 1 inhibitor

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: 4.986
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 528767937
• Canonical Smiles: C1CCCN(CC1)C(=O)C2=CC=C(O2)COC3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: azepan-1-yl-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methanone
• InChIKey: KAKWSCYOEPHRJT-UHFFFAOYSA-N
• INCHI: 1S/C18H19Cl2NO3/c19-13-5-7-16(15(20)11-13)23-12-14-6-8-17(24-14)18(22)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10,12H2
• Isomeric SMILES: C1CCCN(CC1)C(=O)C2=CC=C(O2)COC3=C(C=C(C=C3)Cl)Cl
• PubChem CID: 1269679
• Molecular Weight: 368.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Furoic acid and derivatives Alkyl aryl ethers Azepanes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organochlorides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Phenol ether - Phenoxy compound - Furoic acid or derivatives - 2-heteroaryl carboxamide - Azepane - Alkyl aryl ether - Aryl halide - Aryl chloride - Heteroaromatic compound - Furan - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 368.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 367.074 Da
• Monoisotopic Mass: 367.074 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 415.000
• 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