3-Demethylthiocolchicine - ≥99% , CAS No.87424-25-7

CAS: 87424-25-7 Cat. No.: D1343502 Peso molecular: 401.48 Número EC: 630-564-9 PubChem CID: 84076

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
• IUPAC Name: N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• InChIKey: PKYOHQGXPPVIGD-HNNXBMFYSA-N
• INCHI: 1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(25)20(26-2)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
• Isómeros SMILES: CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
• PubChem CID: 84076
• Peso molecular: 401.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • Clase Tropones

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• Clase: Tropones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropones
• Alternative Parents: Anisoles Alkylarylthioethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Acetamides Secondary carboxylic acid amides Cyclic ketones Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Aryl thioether - Anisole - Tropone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Alkylarylthioether - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Cyclic ketone - Carboxylic acid derivative - Ether - Thioether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Organic oxide - Carbonyl group - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tropones. These are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
• 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: 401.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 401.13 Da
• Monoisotopic Mass: 401.13 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 728.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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