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

CAS: 55804-67-6 Cat. No.: C293960 分子式: C₁₇H₁₇NO₃ 分子量: 283.32 EC番号: 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

同義語

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

仕様と純度

≥99%

保管条件

Room temperature,Argon charged,Desiccated

入荷

Normal

純度

≥99%

名前と識別子

パブケム・シド

508817122

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/508817122

カノニカル・スマイル

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

異性体SMILES

CC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3

WGKドイツ

3

分子量

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
    • 分類 Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: Sensitive to humidity
• 屈折率: n20D1.65 (Predicted)
• 沸点（°C）: 559.80° C at 760 mmHg (Predicted)
• 融点（°C）: 181-184° C (lit.)
• 分子量: 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