Metaphit , CAS No.96316-00-6

CAS: 96316-00-6 Cat. No.: M668020 Summenformel: C₁₈H₂₄N₂S Molekulargewicht: 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

Synonyme

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

Aktionsart

ANTAGONIST

Produkteigenschaften

• ALogP: 5

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: C1CCC(CC1)(C2=CC(=CC=C2)N=C=S)N3CCCCC3
• PubChem CID: 114745
• Molekulargewicht: 300.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: 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
• Beschreibung: 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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PRCP Tchem Lysosomal Pro-X carboxypeptidase (1 Activities)

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PRCP Tchem Lysosomal Pro-X carboxypeptidase (567 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

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.