2-((2-Aminophenyl)thio)benzonitril - ≥90% , CAS No.140425-65-6

CAS: 140425-65-6 Cat. No.: T736158 Summenformel: C₁₃H₁₀N₂S Molekulargewicht: 226.3 PubChem CID: 366233

GRADE & PURITY ≥90%

Storage

Lagerung bei 2-8°C, vor Licht geschützt, mit Argon gefüllt

Shipped In

Nasses Eis

Specifications

Spezifikationen & Reinheit

≥90%

Storage

Lagerung bei 2-8°C, vor Licht geschützt, mit Argon gefüllt

Verschickt in

Nasses Eis

Reinheit

≥90%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2N

IUPAC Name

2-(2-aminophenyl)sulfanylbenzonitrile

InChIKey

RROSHIIMNNWHFW-UHFFFAOYSA-N

INCHI

1S/C13H10N2S/c14-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H,15H2

Isomere SMILES

C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2N

PubChem CID

366233

Molekulargewicht

226.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Klasse Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Benzonitriles Aniline and substituted anilines Sulfenyl compounds Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Benzonitrile - Thiophenol ether - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Nitrile - Carbonitrile - Organic nitrogen compound - Primary amine - Organonitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 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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A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DLD-1 (17511 Activities)

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DMS-273 (14108 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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RXF 393 (41971 Activities)

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RXF 631 (11415 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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SNB-78 (14240 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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XF498 (12972 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HOP-18 (11577 Activities)

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HOP-92 (41141 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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LOX IMVI (44321 Activities)

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HOP-62 (47048 Activities)

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LXFL 529 (14112 Activities)

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M19-MEL (15326 Activities)

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Plasmodium falciparum (966862 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 226.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 226.056 Da
• Monoisotopic Mass: 226.056 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 270.000
• 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

What is the purity of this product?

This product is supplied at ≥90% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 140425-65-6, the molecular formula is C13H10N2S, and the molecular weight is 226.3 g/mol. InChIKey RROSHIIMNNWHFW-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.