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3-Demethylthiocolchicine

3-Demethylthiocolchicine structure

CAS No:
87424-25-7
Formula:
C21H23NO5S
Chemical Name:
3-Demethylthiocolchicine
Synonyms:
Acetamide,N-[(7S)-5,6,7,9-tetrahydro-3-hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-;Acetamide,N-[5,6,7,9-tetrahydro-3-hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-,(S)-;Colchicine,2-demethylthio-;Benzo[a]heptalene,acetamide deriv.;N-[(7S)-5,6,7,9-Tetrahydro-3-hydroxy-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]acetamide;3-Demethylthiocolchicine;NSC 361792;3-Desmethylthiocolchicine;3-O-Demethylthiocolchicine
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Yellow Solid

3-Demethylthiocolchicine Basic Attributes

Molecular Weight：

401.481

Exact Mass：

401.48

UNII：

18LC87Z10L

DSSTox ID：

DTXSID80236340

Characteristics

PSA：

110

XLogP3：

1.4

Density：

1.33g/cm3

Melting Point：

>240°C (dec.)

Boiling Point：

769ºC at 760 mmHg

Flash Point：

418.9ºC

Refractive Index：

1.636

Storage Conditions：

-20°C Freezer

Safety Information

Precautionary statement(s)：

P260, P264, P270, P271, P284, P301+P310, P304+P340, P310, P320, P321, P330, P403+P233, P405, P501

Hazard Statements：

H300

GHS Classification：

|Danger|H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]|P260, P264, P270, P271, P280, P284, P301+P310, P304+P340, P305+P351+P338, P310, P320, P321, P330, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

3-demethylthiocolchicine

3-Demethylthiocolchicine Use and Manufacturing

A Thiocolchicine metabolite, used in therapy as an antitunor, antiinflammatory and immunosuppressive agent.

Computed Properties

Molecular Weight:401.5
XLogP3:1.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:401.12969401
Monoisotopic Mass:401.12969401
Topological Polar Surface Area:110
Heavy Atom Count:28
Complexity:728
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-O-desmethyl Thiocholchicocine

CAS No.: 87424-25-7

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