m-Toluamide - ≥95% , CAS No.618-47-3

CAS: 618-47-3 Cat. No.: B300415 分子式: CH₃C₆H₄CONH₂ 分子量: 135.16 EC番号: 210-553-1

GRADE & PURITY ≥95%

Synonyms

3-Methylbenzamide | 3-Methyl-benzamide | m-Methylbenzamide | Benzamide, 3-methyl- | BS-23128 | SCHEMBL12798 | NSC2170 | NSC-2170 | EINECS 210-553-1 | BDBM50106189 | Z33546925 | AKOS003409216 | FT-0629012 | E83804 | F3147-3715 | NSC 2170 | m-Toluamide | A8

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

3-Methylbenzamide | 3-Methyl-benzamide | m-Methylbenzamide | Benzamide, 3-methyl- | BS-23128 | SCHEMBL12798 | NSC2170 | NSC-2170 | EINECS 210-553-1 | BDBM50106189 | Z33546925 | AKOS003409216 | FT-0629012 | E83804 | F3147-3715 | NSC 2170 | m-Toluamide | A8

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

パブケム・シド

488184266

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488184266

カノニカル・スマイル

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

IUPAC Name

3-methylbenzamide

InChIKey

WGRPQCFFBRDZFV-UHFFFAOYSA-N

INCHI

1S/C8H9NO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)

異性体SMILES

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

分子量

135.16

Reaxy-Rn

1857374

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1857374&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: m-Toluamides Benzoyl derivatives Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - M-toluamide - Toluamide - Benzoyl - Toluene - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

関連ターゲット（人間）

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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関連ターゲット（非人間）

ftsZ Cell division protein ftsZ (97 Activities)

Discover Target: ftsZ

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Bacillus subtilis (32866 Activities)

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 93-96 °C (lit.)
• 分子量: 135.160 g/mol
• XLogP3: 1.200
• 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: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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