(S)-(+)-2-[Hydroxy(diphenyl)methyl]-1-methylpyrrolidine - ≥97% , CAS No.110529-22-1

CAS: 110529-22-1 Cat. No.: H121103 Molecular Weight: 267.37 Beilstein Registry Number: 4749387 EC Number: 634-571-8

GRADE & PURITY ≥97%

Synonyms

(2s)-2-[hydroxy(diphenyl)methyl]-1-methylpyrrolidine | A2183 | XIJAGFLYYNXCAB-KRWDZBQOSA-N | Q-102728 | (S)-(+)-2-[Hydroxy(diphenyl)methyl]-1-methylpyrrolidine | AKOS015856002 | alpha , alpha -Diphenyl-N-methyl-L-prolinol | SCHEMBL7919210 | (S)-N-methyl-2

Storage

Room temperature

Shipped In

Normal

Overview

Ligand employed in the enantioselective addition of dialkylzincs to carbonyls

Specifications

Synonyms

(2s)-2-[hydroxy(diphenyl)methyl]-1-methylpyrrolidine | A2183 | XIJAGFLYYNXCAB-KRWDZBQOSA-N | Q-102728 | (S)-(+)-2-[Hydroxy(diphenyl)methyl]-1-methylpyrrolidine | AKOS015856002 | alpha , alpha -Diphenyl-N-methyl-L-prolinol | SCHEMBL7919210 | (S)-N-methyl-2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760265
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760265
• Canonical Smiles: CN1CCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O
• IUPAC Name: [(2S)-1-methylpyrrolidin-2-yl]-diphenylmethanol
• InChIKey: XIJAGFLYYNXCAB-KRWDZBQOSA-N
• INCHI: 1S/C18H21NO/c1-19-14-8-13-17(19)18(20,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,20H,8,13-14H2,1H3/t17-/m0/s1
• Isomeric SMILES: CN1CCC[C@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)O
• WGK Germany: 3
• Molecular Weight: 267.37
• Beilstein: 4749387
• Reaxy-Rn: 1535407
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1535407&ln=

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: Aralkylamines N-alkylpyrrolidines Tertiary alcohols Trialkylamines 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Tertiary alcohol - 1,2-aminoalcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - 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

• Specific Rotation[α]: +55° (C=1,CHCl3)
• Melt Point(°C): 71°C
• Molecular Weight: 267.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 267.162 Da
• Monoisotopic Mass: 267.162 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 287.000
• 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