4,5-Dimethyl-1,2-phenylenediamine - ≥98%(HPLC) , CAS No.3171-45-7

CAS: 3171-45-7 Cat. No.: D154783 Peso molecular: 136.2 Beilstein Registry Number: 13179 Número EC: 221-635-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

4,5-Dimethyl-ortho-phenylenediamine | MFCD00007729 | 4,5-DIAMINO-1,2-DIMETHYLBENZENE | HMS1784G13 | Z111874900 | 4,5-Diamino-o-xylene | 4,5-Dimethyl-benzene-1,2-diamine;4,5-Dimethyl-o-phenylenediamine | STR00578 | InChI=1/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

4, 5-dimethyl-o-phenylenediamine used in the determination of aromatic aldehydes by high performance liquid chromatography after precolumn fluorescent derivatization. For the determination of vanillin.

Specifications

Sinónimos

4, 5-Dimethyl-ortho-phenylenediamine | MFCD00007729 | 4, 5-DIAMINO-1, 2-DIMETHYLBENZENE | HMS1784G13 | Z111874900 | 4, 5-Diamino-o-xylene | 4, 5-Dimethyl-benzene-1, 2-diamine;4, 5-Dimethyl-o-phenylenediamine | STR00578 | InChI=1/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504755086
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755086
• Sonrisas canónicas: CC1=CC(=C(C=C1C)N)N
• IUPAC Name: 4,5-dimethylbenzene-1,2-diamine
• InChIKey: XSZYBMMYQCYIPC-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
• Isómeros SMILES: CC1=CC(=C(C=C1C)N)N
• WGK Alemania: 3
• Peso molecular: 136.2
• Beilstein: 13179
• Reaxy-Rn: 508286
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508286&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: Aniline and substituted anilines Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• 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

Objetivos asociados (no humanos)

Plasmodium berghei (192651 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in Methanol almost transparency; Slightly soluble in water
• Sensibilidad: Air and Light sensitive
• Punto de fusión (°C): 127 °C
• Peso molecular: 136.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 136.1 Da
• Monoisotopic Mass: 136.1 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.800
• 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