Metaphit , CAS No.96316-00-6

CAS: 96316-00-6 Cat. No.: M668020 Formula: C₁₈H₂₄N₂S Peso molecolare: 300.5 PubChem CID: 114745

Synonyms

Metaphit | 1-(1-(3-Isothiocyanatophenyl)cyclohexyl)piperidine | 1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine | NFS3HJC8WD | Piperidine, 1-(1-(3-isothiocyanatophenyl)cyclohexyl)- | Piperidine, 1-[1-(3-isothiocyanatophenyl)cyclohexyl]- | SR-0100007601

Storage

Room temperature

Specifications

Sinonimi

Metaphit | 1-(1-(3-Isothiocyanatophenyl)cyclohexyl)piperidine | 1-[1-(3-isothiocyanatophenyl)cyclohexyl]piperidine | NFS3HJC8WD | Piperidine, 1-(1-(3-isothiocyanatophenyl)cyclohexyl)- | Piperidine, 1-[1-(3-isothiocyanatophenyl)cyclohexyl]- | SR-0100007601

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

ANTAGONIST

Proprietà del prodotto

• ALogP: 5

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: C1CCC(CC1)(C2=CC(=CC=C2)N=C=S)N3CCCCC3
• PubChem CID: 114745
• Peso molecolare: 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
• Descrizione: 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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 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

Domande frequenti

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.