HJC0152 - 10mM in DMSO , CAS No.1420290-99-8

CAS: 1420290-99-8 Cat. No.: H421555 Molecular Weight: 406.64 PubChem CID: 71719978

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)OCCN.Cl
• IUPAC Name: 2-(2-aminoethoxy)-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide;hydrochloride
• InChIKey: XRZHLOYBZOONSZ-UHFFFAOYSA-N
• INCHI: 1S/C15H13Cl2N3O4.ClH/c16-9-1-4-14(24-6-5-18)11(7-9)15(21)19-13-3-2-10(20(22)23)8-12(13)17;/h1-4,7-8H,5-6,18H2,(H,19,21);1H
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)OCCN.Cl
• PubChem CID: 71719978
• Molecular Weight: 406.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Aryl chlorides Amino acids and derivatives Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Organic zwitterions Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Benzoic acid or derivatives - Benzamide - Nitroaromatic compound - Phenol ether - Benzoyl - Phenoxy compound - Chlorobenzene - Halobenzene - Alkyl aryl ether - Aryl halide - Aryl chloride - Organic nitro compound - C-nitro compound - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Primary aliphatic amine - Organic zwitterion - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Organic salt - Hydrochloride - Primary amine - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 406.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 405.005 Da
• Monoisotopic Mass: 405.005 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 449.000
• 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: 2

XLogP3