Metaphit , CAS No.96316-00-6

CAS: 96316-00-6 Cat. No.: M668020 Formule: C₁₈H₂₄N₂S Poids moléculaire: 300.5 PubChem CID: 114745

Synonyms

Metaphit|1-(1-(3-Isothiocyanatophenyl)cyclohexyl)piperidine|1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine|Piperidine, 1-(1-(3-isothiocyanatophenyl)cyclohexyl)-|Piperidine, 1-[1-(3-isothiocyanatophenyl)cyclohexyl]-|METHAPHIT|1-[1-(3-Isothiocyanato)phenyl]cyclohexylpiperidine methanesulfonate salt|1-[1-(3-isothiocyanatophenyl)cyclohexyl]pi-peridine|1-[1-(3-Isothiocyanato-phenyl)-cyclohexyl]-piperidine|1-(1-(3-Isothiocyanato)phenyl)cyclohexylpiperidine

Storage

Room temperature

Spécifications

Synonymes

Metaphit | 1-(1-(3-Isothiocyanatophenyl)cyclohexyl)piperidine | 1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine | Piperidine, 1-(1-(3-isothiocyanatophenyl)cyclohexyl)- | Piperidine, 1-[1-(3-isothiocyanatophenyl)cyclohexyl]- | METHAPHIT | 1-[1-(3-Isothiocyanato)phenyl]cyclohexylpiperidine methanesulfonate salt | 1-[1-(3-isothiocyanatoph Afficher plus

Conditions de stockage de stockage

Room temperature

Type d'action

ANTAGONIST

Propriétés du produit

ALogP

5

Noms et identifiants

Sourires canoniques

C1CCC(CC1)(C2=CC(=CC=C2)N=C=S)N3CCCCC3

IUPAC Name

1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine

InChIKey

FGSGBQAQSPSRJK-UHFFFAOYSA-N

INCHI

1S/C18H24N2S/c21-15-19-17-9-7-8-16(14-17)18(10-3-1-4-11-18)20-12-5-2-6-13-20/h7-9,14H,1-6,10-13H2

Isomères SMILES

C1CCC(CC1)(C2=CC(=CC=C2)N=C=S)N3CCCCC3

PubChem CID

114745

Poids moléculaire

300.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Cyclohexylamines Piperidines Benzene and substituted derivatives Trialkylamines Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclohexylamine - Aralkylamine - Monocyclic benzene moiety - Piperidine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 300.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 300.166 Da
• Monoisotopic Mass: 300.166 Da
• Topological Polar Surface Area: 47.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 377.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 96316-00-6, the molecular formula is C18H24N2S, and the molecular weight is 300.5 g/mol. InChIKey FGSGBQAQSPSRJK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.