5-Methyl-2-nitroaniline - ≥95% , CAS No.578-46-1

CAS: 578-46-1 Cat. No.: M467901 Summenformel: CH₃C₆H₃(NO₂)NH₂ Molekulargewicht: 152.15 EG-Nummer: 209-423-7

GRADE & PURITY ≥95%

Synonyms

W-105437 | NCGC00091413-01 | 5-Methyl-2-nitro-phenylamine | NCGC00257887-01 | 4-12-00-01861 (Beilstein Handbook Reference) | Tox21_200333 | 3-AMINO-4-NITROTOLUENE | Q27294773 | Benzenamine, 3-methyl-6-nitro- | SY025679 | A19647 | BDBM50065372 | NCGC000914

Storage

Argon charged,Room temperature

Übersicht

Description

5-Methyl-2-nitroaniline has been used in the preparation ofN-(5-methyl-2-nitrophenyl)-4-[N-(pyridin-3-ylmethoxy carbonyl)aminomethyl]benzamide.

Specifications

Synonyme

W-105437 | NCGC00091413-01 | 5-Methyl-2-nitro-phenylamine | NCGC00257887-01 | 4-12-00-01861 (Beilstein Handbook Reference) | Tox21_200333 | 3-AMINO-4-NITROTOLUENE | Q27294773 | Benzenamine, 3-methyl-6-nitro- | SY025679 | A19647 | BDBM50065372 | NCGC000914

Spezifikationen & Reinheit

≥95%

Storage

Argon charged,Room temperature

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

504752110

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752110

Kanonisches Lächeln

CC1=CC(=C(C=C1)[N+](=O)[O-])N

IUPAC Name

5-methyl-2-nitroaniline

InChIKey

IGDYNWKWXUCIJB-UHFFFAOYSA-N

INCHI

1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3

Isomere SMILES

CC1=CC(=C(C=C1)[N+](=O)[O-])N

WGK Deutschland

3

RTECS

XU8060000

UN-Nummer

2660

Verpackungsgruppe

III

Molekulargewicht

152.15

Reaxy-Rn

2691416

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2691416&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

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NOS1 Tchem Nitric-oxide synthase, brain (1786 Activities)

Discover Target: NOS1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air sensitive
• Schmelzpunkt (°C): 110-111°C
• Molekulargewicht: 152.150 g/mol
• XLogP3: 2.000
• 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