Dinitolmide - ≥98% , CAS No.148-01-6

CAS: 148-01-6 Cat. No.: D275470 Molecular Weight: 225.16 EC Number: 205-706-4

GRADE & PURITY ≥98%

Synonyms

HMS1922A07 | o-Toluamide, 3,5-dinitro- | VS-01441 | 3,5-Dinitro-o-toluamide, 98% | HSDB 7192 | Z971222254 | ZEFNOZRLAWVAQF-UHFFFAOYSA-N | 2-Methyl-3,5-dinitrobenzamide | 2-methyl-3,5-dinitro-benzamide | 2-Methyl-3,5-dinitrobenzamide, 9CI | AOX68RY4TV | Di

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Product Describtion:
Water solubility of 3,5-Dinitro-o-toluamide (3,5-DNoTAME) is 447.5mg/L. It affords 3-amino-5-nitro-o-toluamide, via biological reduction.3,5-DNoTAME also forms colored complexes on reaction with various diamines and organic solvents.

Specifications

Synonyms

HMS1922A07 | o-Toluamide, 3, 5-dinitro- | VS-01441 | 3, 5-Dinitro-o-toluamide, 98% | HSDB 7192 | Z971222254 | ZEFNOZRLAWVAQF-UHFFFAOYSA-N | 2-Methyl-3, 5-dinitrobenzamide | 2-methyl-3, 5-dinitro-benzamide | 2-Methyl-3, 5-dinitrobenzamide, 9CI | AOX68RY4TV | Di

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Broad-spectrum anticoccidial agent. Prevents 7 strains of Eimeria coccidium in vivo. Orally active.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488179740
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179740
• Canonical Smiles: CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
• IUPAC Name: 2-methyl-3,5-dinitrobenzamide
• InChIKey: ZEFNOZRLAWVAQF-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)
• Isomeric SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
• Molecular Weight: 225.16
• Reaxy-Rn: 1990738
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1990738&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Nitrotoluenes
          • Level6 Dinitrotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: o-Toluamides Nitrobenzenes Benzamides Nitroaromatic compounds Benzoyl derivatives Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrotoluene - Benzamide - Benzoic acid or derivatives - Nitrobenzene - O-toluamide - Toluamide - Nitroaromatic compound - Benzoyl - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
• 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)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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HEK293 (82097 Activities)

Explore this target

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM
• Melt Point(°C): 170-180 °C (lit.)
• Molecular Weight: 225.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 225.039 Da
• Monoisotopic Mass: 225.039 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 321.000
• 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