Coumarin 504T - ≥98%(HPLC)(N) , CAS No.113869-06-0

CAS: 113869-06-0 Cat. No.: C153977 Summenformel: C₂₂H₂₇NO₄ Molekulargewicht: 369.46 EG-Nummer: 807-855-6

GRADE & PURITY ≥98%(HPLC)(N)

Synonyms

SCHEMBL11938166 | DTXSID80361469 | Ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate | Coumarin 314T | MFCD00144013 | ethyl 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SCHEMBL11938166 | DTXSID80361469 | Ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate | Coumarin 314T | MFCD00144013 | ethyl 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,

Spezifikationen & Reinheit

≥98%(HPLC)(N)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(HPLC)(N)

Namen und Kennungen

Pubchem Sid

504760446

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760446

Kanonisches Lächeln

CCOC(=O)C1=CC2=CC3=C4C(=C2OC1=O)C(CCN4CCC3(C)C)(C)C

IUPAC Name

ethyl 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate

InChIKey

VQQDHBUBOPTRBY-UHFFFAOYSA-N

INCHI

1S/C22H27NO4/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3/h11-12H,6-10H2,1-5H3

Isomere SMILES

CCOC(=O)C1=CC2=CC3=C4C(=C2OC1=O)C(CCN4CCC3(C)C)(C)C

Molekulargewicht

369.46

Reaxy-Rn

28768016

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28768016&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: 1-benzopyrans Hydroquinolines Dialkylarylamines Pyranones and derivatives Aralkylamines Benzenoids Heteroaromatic compounds Amino acids and derivatives Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - Tetrahydroquinoline - 1-benzopyran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Lactone - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxide - 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

• Schmelzpunkt (°C): 129 °C
• Molekulargewicht: 369.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 369.194 Da
• Monoisotopic Mass: 369.194 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 680.000
• 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