3,4-Diaminotoluene - ≥99.5% , CAS No.496-72-0

CAS: 496-72-0 Cat. No.: D106444 Summenformel: C₇H₁₀N₂ Molekulargewicht: 122.17 Beilstein Registry Number: 507965 EG-Nummer: 207-826-2

GRADE & PURITY ≥99.5%

Synonyms

AC-907/25014184 | BBL013178 | MLS002454370 | 3,4-Diamino-1-methylbenzene | W-106015 | 9AY | D77752 | NSC 1495 | Tox21_201749 | 3,4-DIAMINOTOLUENE [HSDB] | AMY22503 | 1,2-Benzenediamine, 4-methyl- | CAS-496-72-0 | HMS3039M17 | 4-Methyl-o-phenylenediamine,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AC-907/25014184 | BBL013178 | MLS002454370 | 3,4-Diamino-1-methylbenzene | W-106015 | 9AY | D77752 | NSC 1495 | Tox21_201749 | 3,4-DIAMINOTOLUENE [HSDB] | AMY22503 | 1,2-Benzenediamine, 4-methyl- | CAS-496-72-0 | HMS3039M17 | 4-Methyl-o-phenylenediamine,

Spezifikationen & Reinheit

≥99.5%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99.5%

Namen und Kennungen

Pubchem Sid

488181118

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181118

Kanonisches Lächeln

CC1=CC(=C(C=C1)N)N

IUPAC Name

4-methylbenzene-1,2-diamine

InChIKey

DGRGLKZMKWPMOH-UHFFFAOYSA-N

INCHI

1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

Isomere SMILES

CC1=CC(=C(C=C1)N)N

WGK Deutschland

3

RTECS

XS9820000

UN-Nummer

2810

Verpackungsgruppe

I

Molekulargewicht

122.17

Beilstein

507965

Reaxy-Rn

507965

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507965&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Toluenes
        • Ebene5 Aminotoluenes
          • Ebene6 Diaminotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Aminotoluenes
• Direct Parent: Diaminotoluenes
• Alternative Parents: Aniline and substituted anilines Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diaminotoluene - Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino 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

Zugehörige Ziele (menschlich)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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

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CXCL8 Tchem Interleukin-8 (642 Activities)

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

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

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HepG2 (196354 Activities)

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Lymphoblastoid cell (5959 Activities)

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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 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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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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Plasmodium falciparum (966862 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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vpr Aberrant vpr protein (14595 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 265°C
• Schmelzpunkt (°C): 89-90°C
• Molekulargewicht: 122.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 122.084 Da
• Monoisotopic Mass: 122.084 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 92.900
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99.5% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 496-72-0, the molecular formula is C7H10N2, and the molecular weight is 122.17 g/mol. InChIKey DGRGLKZMKWPMOH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.