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

CAS: 87424-25-7 Cat. No.: D1343502 Formula: C₂₁H₂₃NO₅S Peso molecolare: 401.48 Numero EC: 630-564-9 PubChem CID: 84076

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥99%

Nomi e identificatori

Sorrisi canonici

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

Isomeri 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 molecolare

401.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • Classe Tropones

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 87424-25-7, the molecular formula is C21H23NO5S, and the molecular weight is 401.48 g/mol. InChIKey PKYOHQGXPPVIGD-HNNXBMFYSA-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.