1-Methylindole - ≥97% , CAS No.603-76-9

CAS: 603-76-9 Cat. No.: M108007 분자식: C₉H₉N 분자량: 131.17 Beilstein Registry Number: 111026 EC 번호: 210-057-5

등급 & 순도 ≥97%

Synonyms

Indole, 1-methyl- | SY246324 | DTXSID3060534 | Q4545796 | SY246327 | N-methylindol | Z104504048 | 1-METHYLINDOLE | 1-methyl-indole | SY246277 | BBL100303 | MFCD31699944 | SCHEMBL29812 | 2122799-79-3 | 1884330-89-5 | AC-19059 | AMY2876 | M-3893 | 8H698ROJ5

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

개요

1-Methylindole undergoes Au(III)/TPPMS-catalyzed benzylation reaction with benzhydryl and benzylic alcohols.

사양

동의어

Indole, 1-methyl- | SY246324 | DTXSID3060534 | Q4545796 | SY246327 | N-methylindol | Z104504048 | 1-METHYLINDOLE | 1-methyl-indole | SY246277 | BBL100303 | MFCD31699944 | SCHEMBL29812 | 2122799-79-3 | 1884330-89-5 | AC-19059 | AMY2876 | M-3893 | 8H698ROJ5

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥97%

이름과 식별자

Pubchem Sid

504752195

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752195

정식 스마일

CN1C=CC2=CC=CC=C21

IUPAC Name

1-methylindole

InChIKey

BLRHMMGNCXNXJL-UHFFFAOYSA-N

INCHI

1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3

이성체 SMILES

CN1C=CC2=CC=CC=C21

WGK 독일

3

분자량

131.17

Beilstein

111026

Reaxy-Rn

111026

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111026&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles N-methylpyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Benzenoid - Substituted pyrrole - N-methylpyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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)

MCF7 (126967 Activities)

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

NCI-H292 (733 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Immiscible with water.
• 감도: Light &air sensitive.
• 굴절률: 1.606
• 발화점(°F): 235.4 °F
• 발화점(°C): 113 °C
• 끓는점(°C): 133 °C/26 mmHg (lit.)
• 분자량: 131.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 131.073 Da
• Monoisotopic Mass: 131.073 Da
• Topological Polar Surface Area: 4.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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