Coumarin 334 - ≥99% , CAS No.55804-67-6

CAS: 55804-67-6 Cat. No.: C293960 Summenformel: C₁₇H₁₇NO₃ Molekulargewicht: 283.32 EG-Nummer: 259-826-7

GRADE & PURITY ≥99%

Synonyms

AKOS000512249 | UNII-2773GTW04S | 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one | 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one | MFCD00008263 | CM 334 | Coumarin 521 | EN300-24026

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyme

AKOS000512249 | UNII-2773GTW04S | 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one | 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one | MFCD00008263 | CM 334 | Coumarin 521 | EN300-24026

Spezifikationen & Reinheit

≥99%

Storage

Room temperature,Argon charged,Desiccated

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 508817122
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508817122
• Kanonisches Lächeln: CC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3
• IUPAC Name: 5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• InChIKey: JBPCDMSEJVCNGV-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3
• Isomere SMILES: CC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3
• WGK Deutschland: 3
• Molekulargewicht: 283.32
• Reaxy-Rn: 6573236
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6573236&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Hydroquinolines 1-benzopyrans Dialkylarylamines Aryl alkyl ketones Pyranones and derivatives Aralkylamines Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - Tetrahydroquinoline - 1-benzopyran - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Aryl ketone - Pyranone - Aralkylamine - Pyran - Benzenoid - Heteroaromatic compound - Ketone - Lactone - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Sensitive to humidity
• Brechungsindex: n20D1.65 (Predicted)
• Siedepunkt (°C): 559.80° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 181-184° C (lit.)
• Molekulargewicht: 283.320 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 283.121 Da
• Monoisotopic Mass: 283.121 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 512.000
• 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