BTB1 - ≥98% , CAS No.86030-08-2

CAS: 86030-08-2 Cat. No.: B288114 Formula: C₁₂H₈ClNO₄S Peso molecolare: 297.71 Numero EC: 692-409-1

QUALITÀ & PUREZZA ≥98%

Synonyms

4-Chloro-2-nitro-1-(phenylsulfonyl)benzene

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

BTB-1 is a potent, selective and reversible mitotic motor protein Kif18A inhibitor with an IC50 of 1.69 μM.

Specifiche

Sinonimi

4-Chloro-2-nitro-1-(phenylsulfonyl)benzene

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

Selective and ATP-competitive mitotic kinesin Kif18A inhibitor (IC50= 1.7μM); reversibly inhibits microtubule-stimulated Kif18A ATPase activity. Displays selectivity against a panel of other mitotic kinesins.

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

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

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488189317

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189317

Sorrisi canonici

C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]

IUPAC Name

1-(benzenesulfonyl)-4-chloro-2-nitrobenzene

InChIKey

VZDUQPHKUBZMLW-UHFFFAOYSA-N

INCHI

1S/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H

Isomeri SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]

Peso molecolare

297.71

Reaxy-Rn

2538011

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2538011&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzenesulfonyl compounds Nitroaromatic compounds Chlorobenzenes Aryl chlorides Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 29.77, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 5.95, Max Conc. mM: 20
• Peso molecolare: 297.710 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 296.986 Da
• Monoisotopic Mass: 296.986 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 422.000
• 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