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Coumarin 334 - 99%, high purity , CAS No.55804-67-6
Basic Description
Synonyms
Coumarin 334 | 55804-67-6 | Coumarin334 | Coumarin 521 | 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one | 2773GTW04S | MFCD00051336 | NSC369287 | NSC-369287 | 1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizin-11-one, 10-acetyl-2,3,6,7-tetrah
Specifications & Purity
≥99%
Storage Temp
Room temperature,Argon charged,Desiccated
Shipped In
Normal
Taxonomic Classification
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.
Names and Identifiers
Pubchem Sid
24864497
IUPAC Name
5-acetyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
INCHI
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
InChIKey
JBPCDMSEJVCNGV-UHFFFAOYSA-N
Smiles
CC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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K2203090