Basic information
- CAS
3464-68-4- Standard SMILES
COc1cc2c(c(O)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2- InChIKey
IGLDJTYPTSDFND-HNNXBMFYSA-N- Molecular formula
- C21H23NO6
- Average molar mass
- 385.4 g/mol
- Monoisotopic mass
- 385.15253745
Names & identifiers
- Preferred name
- 1-Demethylcolchicine
- IUPAC
- N-[(7S)-1-hydroxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
- English name
- 1-Demethylcolchicine
- Molecular formula
- C21H23NO6
- Molecular weight
- 385.41
Names & synonyms
1-Demethylcolchicine3464-68-4N-[(7S)-1-hydroxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamideCHEMBL89092SCHEMBL15151764NSC317026NSC-317026(s)-N-(1-hydroxy-2,3,10-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamideColchicine Impurity 191-O-Demethyl ColchicineColchicine 1-Demethyl ImpurityAcetamide, N-[(7S)-5,6,7,9-tetrahydro-1-hydroxy-2,3,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl]-
Database identifiers
- CAS
3464-68-4- PubChem CID
- 18702
- ChEMBL
CHEMBL89092
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 94.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 724
Physicochemical properties
- Melting point
- 355 °C · 355 °C
- Boiling point
- 744.165 · 744.165±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.314 · 1.314±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.152 · 9.152±0.40(predicted)
Chemistry & industry
Applications
Uses1-Demethylcolchicine is a derivative of Colchicine (C640000) an antimitotic agent that disrupts microtubles by binding to tubulin and preventing its polymerization. Stimulates the intrinsic GTPase activity of tubulin. Induces apoptosis in several normal and tumor cell lines and activates the JNK/SAPK signaling pathway.
Suppliers4 total
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
Chemsigma International Co., Ltd.+86-2558742998 +86-19951791336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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