3，3’-Dinitrobenzidine - ≥95%(HPLC) , CAS No.6271-79-0

CAS: 6271-79-0 Cat. No.: D134091 Molecular Weight: 274.24 EC Number: 228-457-3

GRADE & PURITY ≥95%(HPLC)

Synonyms

3,3'-DINITRO-1,1'-BIPHENYL-4,4'-DIAMINE | 3,3'-dinitro-4,4'-diaminobiphenyl | NSC37067 | NSC-37067 | [1,1'-Biphenyl]-4,4'-diamine,3,3'-dinitro- | 3,3'-dinitrobiphenyl-4,4'-diamine | EINECS 228-457-3 | MFCD00024264 | UNII-7M226SQ8G9 | 4,4'-Diamino-3,3'-din

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

3, 3'-DINITRO-1, 1'-BIPHENYL-4, 4'-DIAMINE | 3, 3'-dinitro-4, 4'-diaminobiphenyl | NSC37067 | NSC-37067 | [1, 1'-Biphenyl]-4, 4'-diamine, 3, 3'-dinitro- | 3, 3'-dinitrobiphenyl-4, 4'-diamine | EINECS 228-457-3 | MFCD00024264 | UNII-7M226SQ8G9 | 4, 4'-Diamino-3, 3'-din

Specifications & Purity

≥95%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%(HPLC)

Names and Identifiers

• Pubchem Sid: 488194306
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194306
• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)[N+](=O)[O-])[N+](=O)[O-])N
• IUPAC Name: 4-(4-amino-3-nitrophenyl)-2-nitroaniline
• InChIKey: OCEINMLGYDSKFW-UHFFFAOYSA-N
• INCHI: 1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)[N+](=O)[O-])[N+](=O)[O-])N
• RTECS: DD1250000
• Molecular Weight: 274.24
• Reaxy-Rn: 2817867
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2817867&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Benzidines
• Direct Parent: 3,3'-disubstituted benzidines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,3'-disubstituted benzidine - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Amine - Organic salt - Hydrocarbon derivative - Organic zwitterion - Primary amine - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
• 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

Associated Targets(Human)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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POLI Tchem DNA polymerase iota (116820 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GMNN Tbio Geminin (128009 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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microRNA 21 (64692 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 275°C(lit.)
• Molecular Weight: 274.230 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 274.07 Da
• Monoisotopic Mass: 274.07 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 345.000
• 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

References

1. Guobao Ning, Quanmei Duan, Huan Liang, Huifang Liu, Min Zhou, Chunlan Chen, Chong Zhang, Hui Zhao, Canpeng Li.  (2023)  One stone two birds: electrochemical and colorimetric dual-mode biosensor based on copper peroxide/covalent organic framework nanocomposite for ultrasensentive norovirus detection.  Food Science and Human Wellness,      [PMID:] [10.26599/FSHW.2022.9250079]

2. Qinghua Qu, Yuqiao Jiang, Linyan Cheng, Qingyuan Xue, Ranran Li, Cheng Fang, Hongping Li, Jing Ding, Hui Wan, Guofeng Guan.  (2024)  Screening and preparation of functionalized TpBD-COFs for CO2 capture.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2024.120702]