Jtv-519 - ≥98% , CAS No.1038410-88-6

CAS: 1038410-88-6 Cat. No.: J1312083 Summenformel: C₂₅H₃₃ClN₂O₂S Molekulargewicht: 461.1 EG-Nummer: 802-456-3

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4.Cl
• IUPAC Name: 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;hydrochloride
• InChIKey: DKKLXCRMAXNIJF-UHFFFAOYSA-N
• INCHI: 1S/C25H32N2O2S.ClH/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20;/h2-8,18,21H,9-17,19H2,1H3;1H
• Molekulargewicht: 461.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Beta amino acids and derivatives Benzothiazepines Anisoles Aralkylamines Alkylarylthioethers Alkyl aryl ethers Benzene and substituted derivatives Tertiary carboxylic acid amides Trialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-benzylpiperidine - Benzothiazepine - Beta amino acid or derivatives - Anisole - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Ether - Carboxylic acid derivative - Azacycle - Thioether - Organooxygen compound - Organonitrogen compound - Hydrochloride - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 461.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 460.195 Da
• Monoisotopic Mass: 460.195 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 531.000
• 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: 2

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