alpha-(2-(1-Pyrrolidinyl)ethyl)-alpha-(p-tolyl)pyridine-2-methanol - ≥97% , CAS No.70708-28-0

CAS: 70708-28-0 Cat. No.: A1057338 Molecular Weight: 296.400 EC Number: 274-792-3

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(CCN2CCCC2)(C3=CC=CC=N3)O
• IUPAC Name: 1-(4-methylphenyl)-1-pyridin-2-yl-3-pyrrolidin-1-ylpropan-1-ol
• InChIKey: LOJXVYLBLFSBBB-UHFFFAOYSA-N
• INCHI: 1S/C19H24N2O/c1-16-7-9-17(10-8-16)19(22,18-6-2-3-12-20-18)11-15-21-13-4-5-14-21/h2-3,6-10,12,22H,4-5,11,13-15H2,1H3
• Molecular Weight: 296.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aralkylamines Pyridines and derivatives N-alkylpyrrolidines Tertiary alcohols Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - Aralkylamine - Pyridine - N-alkylpyrrolidine - Heteroaromatic compound - Pyrrolidine - Tertiary alcohol - 1,3-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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: 296.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 296.189 Da
• Monoisotopic Mass: 296.189 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 334.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1