(5-fluoro-1-methyl-indol-2-yl)methanol - ≥97% , CAS No.906543-03-1

CAS: 906543-03-1 Cat. No.: M682600 Molecular Weight: 179.2 PubChem CID: 51342125

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C(C=C2)F)C=C1CO
• IUPAC Name: (5-fluoro-1-methylindol-2-yl)methanol
• InChIKey: DMKZFZXTQRDFOK-UHFFFAOYSA-N
• INCHI: 1S/C10H10FNO/c1-12-9(6-13)5-7-4-8(11)2-3-10(7)12/h2-5,13H,6H2,1H3
• Isomeric SMILES: CN1C2=C(C=C(C=C2)F)C=C1CO
• PubChem CID: 51342125
• Molecular Weight: 179.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles N-methylpyrroles Benzenoids Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl fluoride - Aryl halide - N-methylpyrrole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 179.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.075 Da
• Monoisotopic Mass: 179.075 Da
• Topological Polar Surface Area: 25.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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