1'-[(1-Hydroxy-1H-benzotriazol-6-yl)sulphonyl]-1,4'-bipiperidine - ≥95% , CAS No.227471-63-8

CAS: 227471-63-8 Cat. No.: H1337357 Molecular Weight: 365.5 EC Number: 640-497-7 PubChem CID: 9907148

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)N=NN4O
• IUPAC Name: 1-hydroxy-6-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzotriazole
• InChIKey: PLKGDYJDSFFROZ-UHFFFAOYSA-N
• INCHI: 1S/C16H23N5O3S/c22-21-16-12-14(4-5-15(16)17-18-21)25(23,24)20-10-6-13(7-11-20)19-8-2-1-3-9-19/h4-5,12-13,22H,1-3,6-11H2
• Isomeric SMILES: C1CCN(CC1)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)N=NN4O
• PubChem CID: 9907148
• Molecular Weight: 365.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Aminopiperidines Organosulfonamides Benzenoids Triazoles Sulfonyls Heteroaromatic compounds Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - 4-aminopiperidine - Piperidine - Organosulfonic acid amide - Benzenoid - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Triazole - 1,2,3-triazole - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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: 365.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 365.152 Da
• Monoisotopic Mass: 365.152 Da
• Topological Polar Surface Area: 99.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 555.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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