Basic information
- CAS
7336-36-9- Standard SMILES
COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2- InChIKey
DPOVAJCRYIUTBD-HNNXBMFYSA-N- Molecular formula
- C21H23NO6
- Average molar mass
- 385.4 g/mol
- Monoisotopic mass
- 385.15253745
Overview
O2-demethylcolchicine has been reported in Colchicum arenarium, Colchicum bivonae, and other organisms with data available.
Names & identifiers
- Preferred name
- (-)-2-Demethylcolchicine
- IUPAC
- N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
- English name
- 2-Demethylcolchicine
- Molecular formula
- C21H23NO6
- Molecular weight
- 385.41
Names & synonyms
2-Demethylcolchicine7336-36-9(-)-2-DemethylcolchicineV9U19L3N0JNSC-180533RefChem:10490622-Demethyl Colchicine102491-80-5O2-DemethylcolchicineColchicine, O(2)-demethyl-2-O-demethyl colchicineAlkaloid CC 6, from Colchicum cornigerum
Show more names
(S)-7-Acetylamino-6,7-dihydro-2-hydroxy-1,3,10-trimethoxybenzo[a]heptalen-9(5H)-oneAcetamide, N-[(7S)-5,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl]-
N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide2-DESMETHYLCOLCHICINCHEMBL1080O(sup 2)-DemethylcolchicineCOLCHICINE, O(sup 2)-DEMETHYL-NSC 180533UNII-V9U19L3N0JColchicine, 3-demethyl- (7CI)
Database identifiers
- CAS
7336-36-9- PubChem CID
- 23757
- DTXSID
DTXSID90223605- ChEMBL
CHEMBL1080- UNII
Properties
Computed structural properties
- XLogP
- 0.5
- 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
Experimental & physicochemical properties
LogP0.48
Physicochemical properties
- Melting point
- 125 °C · 125°C
- Boiling point
- 512.62 °C · 512.62°C (rough estimate)
- Density
- 1.2875 · 1.2875 (rough estimate)
- refractive index
- 1.5614 · 1.5614 (estimate)
- pka
- 9.95 · 9.95±0.40(Predicted)
- FDA UNII
- 9 U19L3N0J · V9U19L3N0J
- Toxicity
- 50 oral · LD50 oral in mouse: 19mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 oral in mouse: 19mg/kg
Chemistry & industry
Suppliers4 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…