N-Methylbenzamide - ≥98% , CAS No.613-93-4

CAS: 613-93-4 Cat. No.: N304144 Molecular Weight: 135.17 EC Number: 210-362-3

GRADE & PURITY ≥98%

Synonyms

NCCHARWOCKOHIH-UHFFFAOYSA- | Z32016410 | AKOS002304094 | NSC42944 | NSC-42944 | METHYLBENZAMIDE, N- | NSC 42944 | SCHEMBL6100 | SCHEMBL7551593 | MFCD00011642 | AP-065/40250235 | Benzamide, N-methyl- | AS-11419 | EINECS 210-362-3 | EN300-131692 | N-METHYLB

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

application：

It acts as a potent PDE10A (phosphodiesterase with a remarkable localization as the protein is abundant only in brain tissue) inhibitor. It is also employed as a pharmaceutical intermediate.

Specifications

Synonyms

NCCHARWOCKOHIH-UHFFFAOYSA- | Z32016410 | AKOS002304094 | NSC42944 | NSC-42944 | METHYLBENZAMIDE, N- | NSC 42944 | SCHEMBL6100 | SCHEMBL7551593 | MFCD00011642 | AP-065/40250235 | Benzamide, N-methyl- | AS-11419 | EINECS 210-362-3 | EN300-131692 | N-METHYLB

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181494
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181494
• Canonical Smiles: CNC(=O)C1=CC=CC=C1
• IUPAC Name: N-methylbenzamide
• InChIKey: NCCHARWOCKOHIH-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
• Isomeric SMILES: CNC(=O)C1=CC=CC=C1
• Molecular Weight: 135.17
• Reaxy-Rn: 1209880
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209880&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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(non-human)

Mus musculus (284745 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: Insoluble in water.
• Boil Point(°C): 167°C/11mmHg
• Melt Point(°C): 76-78°C
• Molecular Weight: 135.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 135.068 Da
• Monoisotopic Mass: 135.068 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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

References

1. Shengqi Zhang, Qian Yin, Shangwei Zhang, Kyriakos Manoli, Lei Zhang, Xin Yu, Mingbao Feng.  (2022)  Chlorination of methotrexate in water revisited: Deciphering the kinetics, novel reaction mechanisms, and unexpected microbial risks.  WATER RESEARCH,      [PMID:36198210] [10.1016/j.watres.2022.119181]