Inflachromene - ≥99% , CAS No.908568-01-4

CAS: 908568-01-4 Cat. No.: I1013456 Peso molecular: 377.39 PubChem CID: 49857340

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC1(C2=CCN3C(=O)N(C(=O)N3C2C4=C(O1)C=C(C=C4)O)C5=CC=CC=C5)C
• IUPAC Name: 5-hydroxy-9,9-dimethyl-15-phenyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-14,16-dione
• InChIKey: VVOXDJYPDCSQMI-UHFFFAOYSA-N
• INCHI: 1S/C21H19N3O4/c1-21(2)16-10-11-22-19(26)23(13-6-4-3-5-7-13)20(27)24(22)18(16)15-9-8-14(25)12-17(15)28-21/h3-10,12,18,25H,11H2,1-2H3
• Isómeros SMILES: CC1(C2=CCN3C(=O)N(C(=O)N3C2C4=C(O1)C=C(C=C4)O)C5=CC=CC=C5)C
• PubChem CID: 49857340
• Peso molecular: 377.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Phenyl-1,2,4-triazoles Urazoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Phenyl-1,2,4-triazole - Phenyltriazole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Urazole - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
• 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

• Peso molecular: 377.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 377.138 Da
• Monoisotopic Mass: 377.138 Da
• Topological Polar Surface Area: 73.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 714.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1