7-Hydroxy-4-methyl-8-nitrocoumarin - 10mM in DMSO , CAS No.19037-69-5

CAS: 19037-69-5 Cat. No.: H422331 Summenformel: C₁₀H₇NO₅ Molekulargewicht: 221.17 EG-Nummer: 622-633-7

GRADE & PURITY 10mM in DMSO

Synonyms

DTXSID80418780 | PD087961 | BGUBUSIGKOWDPO-UHFFFAOYSA-N | 7-hydroxy-4-methyl-8-nitrochromen-2-one | 7-Hydroxy-4-methyl-8-nitrocoumarin, 96% | 7-Hydroxy-4-methyl-8-nitro-2H-chromen-2-one | FT-0621422 | FT-0652356 | BDBM50555097 | 7-Hydroxy-4-methyl-8-nitro

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyme

DTXSID80418780 | PD087961 | BGUBUSIGKOWDPO-UHFFFAOYSA-N | 7-hydroxy-4-methyl-8-nitrochromen-2-one | 7-Hydroxy-4-methyl-8-nitrocoumarin, 96% | 7-Hydroxy-4-methyl-8-nitro-2H-chromen-2-one | FT-0621422 | FT-0652356 | BDBM50555097 | 7-Hydroxy-4-methyl-8-nitro

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Pubchem Sid: 528762804
• Kanonisches Lächeln: CC1=CC(=O)OC2=C1C=CC(=C2[N+](=O)[O-])O
• IUPAC Name: 7-hydroxy-4-methyl-8-nitrochromen-2-one
• InChIKey: BGUBUSIGKOWDPO-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO5/c1-5-4-8(13)16-10-6(5)2-3-7(12)9(10)11(14)15/h2-4,12H,1H3
• Isomere SMILES: CC1=CC(=O)OC2=C1C=CC(=C2[N+](=O)[O-])O
• WGK Deutschland: 3
• Molekulargewicht: 221.17
• Reaxy-Rn: 225171
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=225171&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Nitroaromatic compounds Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Organic salts Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Oxacycle - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 254-259 °C
• Molekulargewicht: 221.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 221.032 Da
• Monoisotopic Mass: 221.032 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 359.000
• 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