N-Methylaniline - ≥98% , CAS No.100-61-8

CAS: 100-61-8 Cat. No.: M109539 Molecular Weight: 107.15 Beilstein Registry Number: 741982 EC Number: 202-870-9

GRADE & PURITY ≥98%

Synonyms

n-methylphenyl amine | N-metylaniline | N-Phenylmethylamine | RP10006 | EN300-19055 | NSC 3502 | SCHEMBL4454 | BIDD:GT0230 | N-Methylaniline, analytical standard | NSC3502 | NCGC00091265-01 | N-Methylaminobenzene | BP-31133 | J-523671 | AM10675 | Anilinom

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

N-Methylaniline is a general reagent used:

• In the preparation of phosphoramidite ligands for the rhodium-catalyzed asymmetric hydroboration.

• As a formylating reagent in the C3-selective formylation of indoles.

• In the synthesis of a rhodol-based fluorescent probe, HKGreen-3, for sensing peroxynitrite.

• As a key starting material in the synthesis of AKT (protein kinase  inhibitor-IV.

Specifications

Synonyms

n-methylphenyl amine | N-metylaniline | N-Phenylmethylamine | RP10006 | EN300-19055 | NSC 3502 | SCHEMBL4454 | BIDD:GT0230 | N-Methylaniline, analytical standard | NSC3502 | NCGC00091265-01 | N-Methylaminobenzene | BP-31133 | J-523671 | AM10675 | Anilinom

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751375
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751375
• Canonical Smiles: CNC1=CC=CC=C1
• IUPAC Name: N-methylaniline
• InChIKey: AFBPFSWMIHJQDM-UHFFFAOYSA-N
• INCHI: 1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
• Isomeric SMILES: CNC1=CC=CC=C1
• WGK Germany: 3
• RTECS: BY4550000
• UN Number: 2294
• Packing Group: III
• Molecular Weight: 107.15
• Beilstein: 741982
• Reaxy-Rn: 741982
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=741982&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
• 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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Immiscible with water.
• Sensitivity: Light & Air sensitive
• Refractive Index: 1.5694-1.5714
• Flash Point(°F): 86℃
• Flash Point(°C): 86℃
• Boil Point(°C): 195°C
• Melt Point(°C): -57°C
• Molecular Weight: 107.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 107.073 Da
• Monoisotopic Mass: 107.073 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 55.400
• 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

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