1-Benzyl-3-piperidinol hydrochloride - ≥98% , CAS No.105973-51-1

CAS: 105973-51-1 Cat. No.: B188986 Molecular Weight: 227.73

GRADE & PURITY ≥98%

Synonyms

BENXYLPENICILLINPROCAINESALT | 1-Benzyl-3-piperidinol HCl | MFCD00044200 | SR-01000488839-1 | W-204593 | SB43227 | SCHEMBL5343928 | 1-Benzylpiperidin-3-ol hydrochloride | PHJDPNCYJSWYGY-UHFFFAOYSA-N | 1-Benzylpiperidin-3-ol--hydrogen chloride (1/1) | 1-Be

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BENXYLPENICILLINPROCAINESALT | 1-Benzyl-3-piperidinol HCl | MFCD00044200 | SR-01000488839-1 | W-204593 | SB43227 | SCHEMBL5343928 | 1-Benzylpiperidin-3-ol hydrochloride | PHJDPNCYJSWYGY-UHFFFAOYSA-N | 1-Benzylpiperidin-3-ol--hydrogen chloride (1/1) | 1-Be

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768332
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768332
• Canonical Smiles: C1CC(CN(C1)CC2=CC=CC=C2)O.Cl
• IUPAC Name: 1-benzylpiperidin-3-ol;hydrochloride
• InChIKey: PHJDPNCYJSWYGY-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6,12,14H,4,7-10H2;1H
• Isomeric SMILES: C1CC(CN(C1)CC2=CC=CC=C2)O.Cl
• Molecular Weight: 227.73
• Reaxy-Rn: 3711727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3711727&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 Aralkylamines Quaternary ammonium salts Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organic zwitterions Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - 1,2-aminoalcohol - Tertiary aliphatic amine - Secondary alcohol - Azacycle - Organic chloride salt - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Amine - Alcohol - 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

• Molecular Weight: 227.730 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 227.108 Da
• Monoisotopic Mass: 227.108 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 166.000
• 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