Cumarina 153 - ≥98% (HPLC) , CAS No.53518-18-6

CAS: 53518-18-6 Cat. No.: C154039 Formula: C₁₆H₁₄F₃NO₂ Peso molecolare: 309.29

GRADE & PURITY ≥98%(HPLC)

Synonyms

2,3,6,7-Tetraidro-9-(trifluorometil)-1H,5H,11H-[1] | C 6F | CHEBI:51773 | BBL027979 | Cumarina 540a | Pilot 495 | BDBM50875 | HMS2304H16 | SR-01000389313-1 | VS-08637 | EINECS 258-600-5 | STK386370 | 1H,5H,11H-(1)Benzopirano(6,7,8-ij)chinolizin-11-one,

Storage

Room temperature

Shipped In

Normale

Specifications

Sinonimi

2,3,6,7-Tetraidro-9-(trifluorometil)-1H,5H,11H-[1] | C 6F | CHEBI:51773 | BBL027979 | Cumarina 540a | Pilot 495 | BDBM50875 | HMS2304H16 | SR-01000389313-1 | VS-08637 | EINECS 258-600-5 | STK386370 | 1H,5H,11H-(1)Benzopirano(6,7,8-ij)chinolizin-11-one,

Specifiche e purezza

≥98% (HPLC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normale

Purezza

≥98%(HPLC)

Nomi e identificatori

Pubchem Sid

504754658

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754658

Sorrisi canonici

C1CC2=CC3=C(C4=C2N(C1)CCC4)OC(=O)C=C3C(F)(F)F

IUPAC Name

6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

InChIKey

VSSSHNJONFTXHS-UHFFFAOYSA-N

INCHI

1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2

Isomeri SMILES

C1CC2=CC3=C(C4=C2N(C1)CCC4)OC(=O)C=C3C(F)(F)F

Peso molecolare

309.29

Reaxy-Rn

3624201

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3624201&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Hydroquinolines Dialkylarylamines Pyranones and derivatives Aralkylamines Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - Tetrahydroquinoline - 1-benzopyran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyranone - Aralkylamine - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• External Descriptors: 7-aminocoumarins

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

Obiettivi associati (umani)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)

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HepG2 (196354 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)

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GMNN Tbio Geminin (128009 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

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KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)

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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

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NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)

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Obiettivi associati (non umani)

blaZ Beta-lactamase (285 Activities)

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FTL Ferritin light chain (43324 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: light sensitive
• Punto di fusione (°C): 166℃
• Peso molecolare: 309.280 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 309.098 Da
• Monoisotopic Mass: 309.098 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 516.000
• 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

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 53518-18-6, the molecular formula is C16H14F3NO2, and the molecular weight is 309.29 g/mol. InChIKey VSSSHNJONFTXHS-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.