1-Chloro-2,4-dinitrobenzene(CDNB) - ≥99% , CAS No.97-00-7

CAS: 97-00-7 Cat. No.: C465514 Summenformel: C₆H₃ClN₂O₄ Molekulargewicht: 202.55 EG-Nummer: 202-551-4

GRADE & PURITY ≥99%

Synonyms

2,4-Dinitrophenyl chloride | 3-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)propanoic acid | Chlorodinitrobenzene | 1-Cloro-2,4-dinitrobenzene | DNCB | CDNB | BIDD:ER0694 | Caswell No. 389C | CCRIS 1799 | HSDB 5306 | Q209216 | 1-Chlor-2,4-dinitrobenzol

Storage

Room temperature

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Übersicht

Description

1-Chloro-2,4-dinitrobenzene on incubation with erythrocyte undergoes conjugation with erythrocyte glutathione (GSH) to form 2,4-dinitrophenyl-S-glutathione. It is an irreversible inhibitor of human thioredoxin reductase.1-Chloro-2,4-dinitrobenzene has been used as alkylating agent to evaluate the depletion of intracellular erythrocyte glutathione (GSH).

Specifications

Synonyme

2,4-Dinitrophenyl chloride | 3-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)propanoic acid | Chlorodinitrobenzene | 1-Cloro-2,4-dinitrobenzene | DNCB | CDNB | BIDD:ER0694 | Caswell No. 389C | CCRIS 1799 | HSDB 5306 | Q209216 | 1-Chlor-2,4-dinitrobenzol

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

Atopic dermatitis was induced by 2,4-dinitrochlorobenzene in BALB/C mice.

Storage

Room temperature

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Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

504750338

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750338

Kanonisches Lächeln

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

IUPAC Name

1-chloro-2,4-dinitrobenzene

InChIKey

VYZAHLCBVHPDDF-UHFFFAOYSA-N

INCHI

1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

Isomere SMILES

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

UN-Nummer

1577

Verpackungsgruppe

II

Molekulargewicht

202.55

Reaxy-Rn

613161

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=613161&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Chlorobenzenes Aryl chlorides 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: Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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: a small molecule

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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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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GSTM4 Tbio Glutathione S-transferase Mu 4 (1 Activities)

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GSTO1 Tchem Glutathione transferase omega 1 (164 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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GSTM5 Tbio Glutathione S-transferase Mu 5 (1 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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GSTK1 Tchem Glutathione S-transferase kappa 1 (56 Activities)

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HL-60 (67320 Activities)

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HepG2 (196354 Activities)

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HeLa (62764 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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MGST1 Tbio Microsomal glutathione S-transferase 1 (3 Activities)

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MGST2 Tbio Microsomal glutathione S-transferase 2 (3 Activities)

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MGST3 Tbio Microsomal glutathione S-transferase 3 (13 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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ampC Beta-lactamase AmpC (62480 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Salmonella typhimurium (15756 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Plasmodium falciparum (966862 Activities)

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Cavia porcellus (23802 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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vpr Aberrant vpr protein (14595 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: alcohol: very slightly soluble (cold)(lit.); benzene: soluble(lit.); carbon disulfide: soluble(lit.); diethyl ether: soluble(lit.); water: insoluble (practically)(lit.)
• Flammpunkt (°C): 194.4°C
• Siedepunkt (°C): 315°C
• Schmelzpunkt (°C): 48-50
• Molekulargewicht: 202.550 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 201.978 Da
• Monoisotopic Mass: 201.978 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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