1-Methyl-1H-indol-2-ol - ≥96% , CAS No.90563-58-9

CAS: 90563-58-9 Cat. No.: M700577 Fórmula: C₉H₉NO Peso molecular: 147.18 PubChem CID: 2763659

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥96%

Nomes e identificadores

• Sorrisos canónicos: CN1C2=CC=CC=C2C=C1O
• IUPAC Name: 1-methylindol-2-ol
• InChIKey: YCMWUYPNOPVGGT-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-6,11H,1H3
• SMILES isoméricas: CN1C2=CC=CC=C2C=C1O
• PubChem CID: 2763659
• Peso molecular: 147.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Hydroxyindoles Indoles N-methylpyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Hydroxyindole - Indole - N-methylpyrrole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 88-91°
• Peso molecular: 147.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 25.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 148.000
• 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