(S)-Pyrrolidin-2-Yldi-P-Tolylmethanol - ≥97% , CAS No.131180-52-4

CAS: 131180-52-4 Cat. No.: P726328 PubChem CID: 11818365

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(C2CCCN2)(C3=CC=C(C=C3)C)O
• IUPAC Name: bis(4-methylphenyl)-[(2S)-pyrrolidin-2-yl]methanol
• InChIKey: FFFPARXSSPKJIS-SFHVURJKSA-N
• INCHI: 1S/C19H23NO/c1-14-5-9-16(10-6-14)19(21,18-4-3-13-20-18)17-11-7-15(2)8-12-17/h5-12,18,20-21H,3-4,13H2,1-2H3/t18-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)C([C@@H]2CCCN2)(C3=CC=C(C=C3)C)O
• Alternate CAS: 131180-52-4
• PubChem CID: 11818365

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Diphenylmethanes Toluenes Aralkylamines Tertiary alcohols Pyrrolidines 1,2-aminoalcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sesquiterpenoid - Bisabolane sesquiterpenoid - Diphenylmethane - Toluene - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary alcohol - Pyrrolidine - 1,2-aminoalcohol - Azacycle - Secondary amine - Secondary aliphatic amine - Organoheterocyclic compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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: 281.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 281.178 Da
• Monoisotopic Mass: 281.178 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 304.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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