Basic information
- CAS
86436-46-6- Standard SMILES
COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2- InChIKey
BXGLTIXFXLUVOH-ZDUSSCGKSA-N- Molecular formula
- C21H20F3NO6
- Average molar mass
- 439.4 g/mol
- Monoisotopic mass
- 439.12427184
Names & identifiers
- Preferred name
- 2-Demethyl-N-trifluoroacetyl-deacetylcolchicine
- IUPAC
- 2,2,2-trifluoro-N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
- English name
- N-[2-Hydroxy-9-oxo-1,3,10-trimethoxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]-2,2,2-trifluoroacetamide
- Molecular formula
- C21H20F3NO6
- Molecular weight
- 439.38
Names & synonyms
86436-46-6NSC3359892-Demethyl-N-trifluoroacetyl-deacetylcolchicineNSC 335989Acetamide, N-(2-hydroxy-9-oxo-1,3,10-trimethoxy-5,6,7,9-tetrahydrobenzo(a)heptalen-7-yl)-2,2,2-trifluoro-MLS002701827BRN 48293462,2,2-trifluoro-n-[(7s)-2-hydroxy-1,3,10-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamideCHEMBL27910DTXSID80235550Acetamide, 2,2,2-trifluoro-N-(5,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-COLCHINE, N-TRIFLUORO ACETYL
Show more names
2,2,2-TRIFLUORO-N-(2-HO-1,3,10-TRIMETHOXY-9-OXO-BENZO(A)HEPTALEN-7-YL)-ACETAMIDEN-[2-Hydroxy-9-oxo-1,3,10-trimethoxy-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]-2,2,2-trifluoroacetamide
NSC-3359892,2,2-trifluoro-N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamideNCI60_002948Acetamide,2,2-trifluoro-N-(5,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 94.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 818
Experimental & physicochemical properties
LogP1.67
Physicochemical properties
- Boiling point
- 715.314 · 715.314±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.425 · 1.425±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.689 · 9.689±0.40(predicted)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
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Compound notes
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