(S,S)-(+)-2,6-Bis[2-(hydroxydiphenylmethyl)-1-pyrrolidinyl-methyl]-4-methylphenol - ≥95% , CAS No.320714-00-9

CAS: 320714-00-9 Cat. No.: S467526 Molecular Weight: 638.84 PubChem CID: 11308810

GRADE & PURITY ≥95%

Synonyms

(S,S)-2,6-Bis[2-(hydroxydiphenylmethyl)pyrrolidin-1-ylmethyl]-4- methylphenol | Trost (S,S)-Bis-ProPhenol Ligand

Storage

Argon charged,Room temperature

Overview

Description

A useful catalyst in asymmetric aldol, Henry, and Mannich-type reactions.

Specifications

Synonyms

(S, S)-2, 6-Bis[2-(hydroxydiphenylmethyl)pyrrolidin-1-ylmethyl]-4- methylphenol | Trost (S, S)-Bis-ProPhenol Ligand

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488197384
• Canonical Smiles: CC1=CC(=C(C(=C1)CN2CCCC2C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)CN5CCCC5C(C6=CC=CC=C6)(C7=CC=CC=C7)O
• IUPAC Name: 2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
• InChIKey: NEOVWBNAXIBNRT-ZAQUEYBZSA-N
• INCHI: 1S/C43H46N2O3/c1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3/t39-,40-/m0/s1
• Isomeric SMILES: CC1=CC(=C(C(=C1)CN2CCC[C@H]2C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)CN5CCC[C@H]5C(C6=CC=CC=C6)(C7=CC=CC=C7)O
• PubChem CID: 11308810
• Molecular Weight: 638.84

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylmethylamines Para cresols Benzylamines Toluenes Aralkylamines N-alkylpyrrolidines Tertiary alcohols Trialkylamines 1,2-aminoalcohols Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Benzylamine - P-cresol - Phenylmethylamine - Aralkylamine - Phenol - Toluene - N-alkylpyrrolidine - Tertiary alcohol - Pyrrolidine - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Alcohol - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 93-102°C
• Molecular Weight: 638.800 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 638.351 Da
• Monoisotopic Mass: 638.351 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 869.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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