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

CAS: 527-85-5 Cat. No.: M472492 분자식: C₈H₉NO 분자량: 135.16 EC 번호: 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

개요

Description

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

Specifications

동의어

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,

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488181166
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181166
• 정식 스마일: 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)
• 이성체 SMILES: CC1=CC=CC=C1C(=O)N
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: alcohol: very soluble(lit.); benzene: very slightly soluble(lit.); cold water: insoluble(lit.); hydrochloric acid: very soluble (conc.)(lit.); water: very soluble (hot)(lit.)
• 녹는점(°C): 141-142°C
• 분자량: 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