5-Methoxyindole - ≥99% , CAS No.1006-94-6

CAS: 1006-94-6 Cat. No.: M111475 Fórmula: C₉H₉NO Peso molecular: 147.17 Beilstein Registry Number: 116722 Número CE: 213-745-3

GRADE & PURITY ≥99%

Synonyms

M0731 | 5-Methoxy-1H-indole | BDBM50400288 | CHEBI:167807 | AM671 | InChI=1/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H | BCP26682 | 5Methoxyindole | 5-METHOXYINDOLE | 5-methoxy-indole | 5-methoxyindol | 5-Methoxyindole, 99% | Z104507276 | NSC 521752

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

M0731 | 5-Methoxy-1H-indole | BDBM50400288 | CHEBI:167807 | AM671 | InChI=1/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H | BCP26682 | 5Methoxyindole | 5-METHOXYINDOLE | 5-methoxy-indole | 5-methoxyindol | 5-Methoxyindole, 99% | Z104507276 | NSC 521752

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

• Pubchem Sid: 504752502
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752502
• Sorrisos canónicos: COC1=CC2=C(C=C1)NC=C2
• IUPAC Name: 5-methoxy-1H-indole
• InChIKey: DWAQDRSOVMLGRQ-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3
• SMILES isoméricas: COC1=CC2=C(C=C1)NC=C2
• WGK Alemanha: 3
• RTECS: NL9500000
• Peso molecular: 147.17
• Beilstein: 116722
• Reaxy-Rn: 116722
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=116722&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Anisoles Alkyl aryl ethers Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Anisole - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Alvos associados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)

Discover Target: CDK5

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

Alvos associados (não humanos)

panC Pantothenate synthetase (234 Activities)

Discover Target: panC

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Sensibilidade: light sensitive; heat sensitive
• Ponto de ebulição (°C): 176-178°C/17mmHg
• Ponto de fusão (°C): 52-55°C
• Peso molecular: 147.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 25.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1006-94-6, the molecular formula is C9H9NO, and the molecular weight is 147.17 g/mol. InChIKey DWAQDRSOVMLGRQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.