1-Benzyl-4-methylpiperidin-3-one hydrochloride - ≥97% , CAS No.1303968-15-1

CAS: 1303968-15-1 Cat. No.: B190494 Molecular Weight: 239.74

GRADE & PURITY ≥97%

Synonyms

1-BENZYL-4-METHYL-PIPERIDIN-3-ONE HYDROCHLORIDE | 1-Benzyl-4-methylpiperidin-3-one hydrochloride | 3-Piperidinone, 4-methyl-1-(phenylmethyl)-, hydrochloride (1:1) | 1-Benzyl-4-methyl-3-piperidinone Hydrochloride | MFCD18914352 | AKOS025286033 | SY115046 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-BENZYL-4-METHYL-PIPERIDIN-3-ONE HYDROCHLORIDE | 1-Benzyl-4-methylpiperidin-3-one hydrochloride | 3-Piperidinone, 4-methyl-1-(phenylmethyl)-, hydrochloride (1:1) | 1-Benzyl-4-methyl-3-piperidinone Hydrochloride | MFCD18914352 | AKOS025286033 | SY115046 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1=O)CC2=CC=CC=C2.Cl
• IUPAC Name: 1-benzyl-4-methylpiperidin-3-one;hydrochloride
• InChIKey: PZBKCGGUKLHTJJ-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO.ClH/c1-11-7-8-14(10-13(11)15)9-12-5-3-2-4-6-12;/h2-6,11H,7-10H2,1H3;1H
• Isomeric SMILES: CC1CCN(CC1=O)CC2=CC=CC=C2.Cl
• Molecular Weight: 239.74
• Reaxy-Rn: 33874078
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33874078&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: Phenylmethylamines Benzylamines Piperidinones Aralkylamines Trialkylamines Cyclic ketones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Piperidinone - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Ketone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrochloride - Aromatic heteromonocyclic 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 239.740 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 239.108 Da
• Monoisotopic Mass: 239.108 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 221.000
• 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: 2

XLogP3