2-Methyl-4-nitroaniline - ≥99% , CAS No.99-52-5

CAS: 99-52-5 Cat. No.: M101926 Formula: CH₃C₆H₃(NO₂)NH₂ Molecular Weight: 152.15 Beilstein Registry Number: 775772 EC Number: 202-762-1

GRADE & PURITY ≥99%

Synonyms

Mitsui Red RL Base | Spectrolene Red RL | BRN 0775772 | NSC2075 | NSC-2075 | Diabase Red RL | Benzenamine, 2-methyl-4-nitro- | EINECS 202-762-1 | Naphthoelan red rl base | SCHEMBL85646 | Kayaku Red RL Base | F2190-0477 | FFY36EWC4R | STK301541 | Hiltosal

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Mitsui Red RL Base | Spectrolene Red RL | BRN 0775772 | NSC2075 | NSC-2075 | Diabase Red RL | Benzenamine, 2-methyl-4-nitro- | EINECS 202-762-1 | Naphthoelan red rl base | SCHEMBL85646 | Kayaku Red RL Base | F2190-0477 | FFY36EWC4R | STK301541 | Hiltosal

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180432
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180432
• Canonical Smiles: CC1=C(C=CC(=C1)[N+](=O)[O-])N
• IUPAC Name: 2-methyl-4-nitroaniline
• InChIKey: XTTIQGSLJBWVIV-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])N
• WGK Germany: 1
• RTECS: XU8210000
• UN Number: 2660
• Packing Group: III
• Molecular Weight: 152.15
• Beilstein: 775772
• Reaxy-Rn: 775772
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775772&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Aniline and substituted anilines Aminotoluenes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Aminotoluene - Aniline or substituted anilines - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Associated Targets(Human)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Lymphoblastoid cell (5959 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Acetone,Alcohol,Chloroform,Ether,Benzene
• Melt Point(°C): 131 °C
• Molecular Weight: 152.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 152.059 Da
• Monoisotopic Mass: 152.059 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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. Hui-Xian Liu, Dong-Lai Ma, Ge Cui, Yue Zhang, Fei-Qun Xue.  (2021)  Design, synthesis and antibacterial activities of pleuromutilin derivatives.  JOURNAL OF ASIAN NATURAL PRODUCTS RESEARCH,      [PMID:32024387] [10.1080/10286020.2020.1713764]

2. Wu Xiwen, Liu Libin, Fang Wenyuan, Qiao Congde, Li Tianduo.  (2015)  Effect of hard segment architecture on shape memory properties of polycaprolactone-based polyurethane containing azobenzene.  JOURNAL OF MATERIALS SCIENCE,  51  (5): (2727-2738).  [PMID:] [10.1007/s10853-015-9586-8]