Coumarin 545 - ≥97%(HPLC) , CAS No.85642-11-1

CAS: 85642-11-1 Cat. No.: C153446 Fórmula: C₂₂H₁₈N₂O₂S Peso molecular: 374.46 Número EC: 808-042-9

GRADE & PURITY ≥97%(HPLC)

Synonyms

5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one | 10-(1,3-Benzothiazol-2-yl)-2,3,6,7-tetrahydro-1H,5H-11H- [1]benzopyrano[6,7,8-ij]-quinoliz-11-one1 | 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-o

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one | 10-(1,3-Benzothiazol-2-yl)-2,3,6,7-tetrahydro-1H,5H-11H- [1]benzopyrano[6,7,8-ij]-quinoliz-11-one1 | 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-o

Especificaciones y pureza

≥97%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504763269
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763269
• Sonrisas canónicas: C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C5=NC6=CC=CC=C6S5)CCCN3C1
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• InChIKey: WYZWJLZUSHFFOR-UHFFFAOYSA-N
• INCHI: 1S/C22H18N2O2S/c25-22-16(21-23-17-7-1-2-8-18(17)27-21)12-14-11-13-5-3-9-24-10-4-6-15(19(13)24)20(14)26-22/h1-2,7-8,11-12H,3-6,9-10H2
• Isómeros SMILES: C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C5=NC6=CC=CC=C6S5)CCCN3C1
• Peso molecular: 374.46
• Reaxy-Rn: 9015159
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9015159&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Hydroquinolines 1-benzopyrans Benzothiazoles Dialkylarylamines Pyranones and derivatives Aralkylamines Benzenoids Thiazoles Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - Tetrahydroquinoline - 1-benzopyran - 1,3-benzothiazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyranone - Aralkylamine - Pyran - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Lactone - Tertiary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Light Sensitive
• Punto de fusión (°C): 254 °C
• Peso molecular: 374.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 374.109 Da
• Monoisotopic Mass: 374.109 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 652.000
• 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

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 85642-11-1, the molecular formula is C22H18N2O2S, and the molecular weight is 374.46 g/mol. InChIKey WYZWJLZUSHFFOR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.