6-Methylcoumarin - ≥99% , CAS No.92-48-8

CAS: 92-48-8 Cat. No.: M102159 Peso molecular: 160.17 Beilstein Registry Number: 17337 Número EC: 202-158-8

GRADE & PURITY ≥99%

Synonyms

6-Methylbenzopyrone | 6-Methyl-1,2-benzopyrone | 6-methylchromen-2-one | 6-Methyl coumarin | 6-Methylcoumarinic anhydride | Pralina | 6-Methylcoumarin | 6-Methyl-2H-chromen-2-one | Toncair | Toncarine | Coumarin, 6-methyl- | 6-Methylcumarin | Cocodescol |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

6-Methylbenzopyrone | 6-Methyl-1, 2-benzopyrone | 6-methylchromen-2-one | 6-Methyl coumarin | 6-Methylcoumarinic anhydride | Pralina | 6-Methylcoumarin | 6-Methyl-2H-chromen-2-one | Toncair | Toncarine | Coumarin, 6-methyl- | 6-Methylcumarin | Cocodescol |

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488180280
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180280
• Sonrisas canónicas: CC1=CC2=C(C=C1)OC(=O)C=C2
• IUPAC Name: 6-methylchromen-2-one
• InChIKey: FXFYOPQLGGEACP-UHFFFAOYSA-N
• INCHI: 1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3
• Isómeros SMILES: CC1=CC2=C(C=C1)OC(=O)C=C2
• WGK Alemania: 3
• RTECS: GN7792000
• Peso molecular: 160.17
• Beilstein: 17337
• Reaxy-Rn: 4222
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4222&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - 1-benzopyran - Benzopyran - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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: coumarins

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

Objetivos asociados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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HepG2 (196354 Activities)

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Lymphoblastoid cell (5959 Activities)

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

Discover Target: RAPGEF3

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

Discover Target: RUNX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Dermatophagoides pteronyssinus (58 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in Methanol almost transparency
• Punto de ebullición (°C): 200°C/19mmHg
• Punto de fusión (°C): 74.0-78.0℃
• Peso molecular: 160.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 160.052 Da
• Monoisotopic Mass: 160.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 220.000
• 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

Referencias

1. Huanan Wang, Wenqing Xu.  (2017)  Mito-methyl coumarin, a novel mitochondria-targeted drug with great antitumor potential was synthesized.  BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS,      [PMID:28546001] [10.1016/j.bbrc.2017.05.116]

2. Huanan Wang, Ming Yao, Wenqing Xu.  (2016)  The antitumor effects of mitochondria-targeted 6-(nicotinamide) methyl coumarin.  Open Life Sciences,  11  (1): (542-551).  [PMID:] [10.1515/biol-2016-0070]