1-Methylindole-3-carboxaldehyde - ≥97% , CAS No.19012-03-4

CAS: 19012-03-4 Cat. No.: M113643 Peso molecular: 159.18 Número EC: 242-750-3

GRADE & PURITY ≥97%

Synonyms

3-Formyl-1-methylindole | N-Methyl-3-formylindole | 4-(5-bromopyridin-2-ylamino)-4-oxobutanoic acid | BB 0255019 | 1-Methyl-3-formylindole | MLS000718559 | N-Methylindole-3-aldehyde | Q63409361 | FT-0630302 | STK280622 | 1H-Indole-3-carboxaldehyde, 1-meth

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

It's a heterocyclic indole aldehyde.
Used as a reactant for preparation of several reagents,such as indolyl alkenes, quinolinones, thiazolopyrimidinones,vinylindoles,nitroolefins,β-nitroalcohols,and so on.

Specifications

Sinónimos

3-Formyl-1-methylindole | N-Methyl-3-formylindole | 4-(5-bromopyridin-2-ylamino)-4-oxobutanoic acid | BB 0255019 | 1-Methyl-3-formylindole | MLS000718559 | N-Methylindole-3-aldehyde | Q63409361 | FT-0630302 | STK280622 | 1H-Indole-3-carboxaldehyde, 1-meth

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488186454
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186454
• Sonrisas canónicas: CN1C=C(C2=CC=CC=C21)C=O
• IUPAC Name: 1-methylindole-3-carbaldehyde
• InChIKey: KXYBYRKRRGSZCX-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
• Isómeros SMILES: CN1C=C(C2=CC=CC=C21)C=O
• WGK Alemania: 3
• Peso molecular: 159.18
• Reaxy-Rn: 121302
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=121302&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Aryl-aldehydes N-methylpyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl-aldehyde - N-methylpyrrole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

Discover Target: IMPDH2

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water.
• Sensibilidad: Air sensitive
• Punto de fusión (°C): 68-72°C
• Peso molecular: 159.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.068 Da
• Monoisotopic Mass: 159.068 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• 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

Referencias

1. Xiaofei Gu, Xiuxuan Zhang, Zhe Liu, Yu Cheng, Fulong Ma, Yanpeng Dai, Tianzi Xue, Yu Zheng, Zhengjian Qi.  (2018)  A novel near-infrared “turn-on” fluorescent probe for selective detection of Fe3+ and its application in vitro imaging.  JOURNAL OF LUMINESCENCE,      [PMID:] [10.1016/j.jlumin.2018.12.014]