2-Methylbenzamide - ≥98% , CAS No.527-85-5

CAS: 527-85-5 Cat. No.: M472492 Formule: C₈H₉NO Poids moléculaire: 135.16 Numéro CE: 208-427-6

GRADE & PURITY ≥98%

Synonyms

methyl benzamide | CAS-527-85-5 | Benzamide, 2-methyl- | D97423 | Q27251545 | o-Tolylamide | Tox21_200187 | UNII-13WGF92B0H | CCRIS 4669 | ortho-toluamide | AMY25076 | HMS3039P12 | O-TOLUAMIDE [MI] | o-Methylbenzamide | NCGC00257741-01 | METHYLBENZAMIDE,

Storage

Room temperature

Vue d’ensemble

Description

2-Methylbenzamide (o-Toluamide) has been used in total synthesis of phenolic protoberberine alkaloid, cerasonine.

Specifications

Synonymes

methyl benzamide | CAS-527-85-5 | Benzamide, 2-methyl- | D97423 | Q27251545 | o-Tolylamide | Tox21_200187 | UNII-13WGF92B0H | CCRIS 4669 | ortho-toluamide | AMY25076 | HMS3039P12 | O-TOLUAMIDE [MI] | o-Methylbenzamide | NCGC00257741-01 | METHYLBENZAMIDE,

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488181166
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181166
• Sourires canoniques: CC1=CC=CC=C1C(=O)N
• IUPAC Name: 2-methylbenzamide
• InChIKey: XXUNIGZDNWWYED-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)
• Isomères SMILES: CC1=CC=CC=C1C(=O)N
• Poids moléculaire: 135.16
• Reaxy-Rn: 970831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970831&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: o-Toluamides Benzoyl derivatives Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - O-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
• 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

Cibles associées (humaines)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: alcohol: very soluble(lit.); benzene: very slightly soluble(lit.); cold water: insoluble(lit.); hydrochloric acid: very soluble (conc.)(lit.); water: very soluble (hot)(lit.)
• Point de fusion (°C): 141-142°C
• Poids moléculaire: 135.160 g/mol
• XLogP3: 0.800
• 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