(1-Methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanol - ≥95% , CAS No.68031-99-2

CAS: 68031-99-2 Cat. No.: M1024163 EC Number: 823-511-8 PubChem CID: 12417658

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCCC2=C1C=CC(=C2)CO
• IUPAC Name: (1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanol
• InChIKey: KWTAHNFGMCBZLB-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO/c1-12-6-2-3-10-7-9(8-13)4-5-11(10)12/h4-5,7,13H,2-3,6,8H2,1H3
• Isomeric SMILES: CN1CCCC2=C1C=CC(=C2)CO
• Alternate CAS: 68031-99-2
• PubChem CID: 12417658

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Hydroquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Dialkylarylamines Aralkylamines Benzenoids Azacyclic compounds Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Benzenoid - Tertiary amine - Azacycle - Hydrocarbon derivative - Aromatic alcohol - Alcohol - Organic oxygen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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: 177.240 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.115 Da
• Monoisotopic Mass: 177.115 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• 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