Hydroxy Donepezil (Mixture of Isomer) - ≥95% , CAS No.197010-20-1

CAS: 197010-20-1 Cat. No.: H352353 Molecular Weight: 395.49

GRADE & PURITY ≥95%

Synonyms

1H-INDEN-1-ONE, 2,3-DIHYDRO-2-(HYDROXY(1-(PHENYLMETHYL)-4-PIPERIDINYL)METHYL)-5,6-DIMETHOXY | J-012739 | QKRVJLPAJNHQKT-UHFFFAOYSA-N | 2,3-Dihydro-2-[hydroxy[1-(phenylmethyl)-4-piperidinyl]methyl]-5,6-dimethoxy-1H-inden-1-one | 2-((1-BENZYLPIPERIDIN-4-YL)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

4-Benzyloxy-cyclohexyl Ketone (Mixture of Diastereomers) is a potentially useful chemical for biochemical research.

Specifications

Synonyms

1H-INDEN-1-ONE, 2, 3-DIHYDRO-2-(HYDROXY(1-(PHENYLMETHYL)-4-PIPERIDINYL)METHYL)-5, 6-DIMETHOXY | J-012739 | QKRVJLPAJNHQKT-UHFFFAOYSA-N | 2, 3-Dihydro-2-[hydroxy[1-(phenylmethyl)-4-piperidinyl]methyl]-5, 6-dimethoxy-1H-inden-1-one | 2-((1-BENZYLPIPERIDIN-4-YL)

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199030
• Canonical Smiles: COC1=C(C=C2C(=C1)CC(C2=O)C(C3CCN(CC3)CC4=CC=CC=C4)O)OC
• IUPAC Name: 2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
• InChIKey: QKRVJLPAJNHQKT-UHFFFAOYSA-N
• INCHI: 1S/C24H29NO4/c1-28-21-13-18-12-20(24(27)19(18)14-22(21)29-2)23(26)17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,20,23,26H,8-12,15H2,1-2H3
• Isomeric SMILES: COC1=C(C=C2C(=C1)CC(C2=O)C(C3CCN(CC3)CC4=CC=CC=C4)O)OC
• Molecular Weight: 395.49
• Reaxy-Rn: 15439144
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15439144&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Indanones Phenylmethylamines Benzylamines Aryl alkyl ketones Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Secondary alcohols Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Indanone - Indane - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Aryl ketone - Aryl alkyl ketone - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ketone - Azacycle - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

• Solubility: Soluble in chloroform, DMSO, and methanol (Sparingly) .
• Refractive Index: n20D1.60 (Predicted)
• Boil Point(°C): ~566.5° C at 760 mmHg (Predicted)
• Melt Point(°C): >145° C (dec.) (Predicted)
• Molecular Weight: 395.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 395.21 Da
• Monoisotopic Mass: 395.21 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 541.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1