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

CAS: 55804-67-6 Cat. No.: C293960 Molecular Weight: 283.32 EC Number: 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

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

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 24864497
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3
• WGK Germany: 3
• Molecular Weight: 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
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Sensitive to humidity
• Refractive Index: n20D1.65 (Predicted)
• Boil Point(°C): 559.80° C at 760 mmHg (Predicted)
• Melt Point(°C): 181-184° C (lit.)
• Molecular Weight: 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