1,20-Didehydro-1,22-dihydrostrychnidin-10-one
Basic information
- CAS
466-69-3- Standard SMILES
O=C1CC2OCCC3=CN4CCC56c7ccccc7N1C5C2C3CC46- InChIKey
APRWPDMHMBLSMK-UHFFFAOYSA-N- Molecular formula
- C21H22N2O2
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.16812795
Overview
See also: Neostrychnine (annotation moved to).
Names & identifiers
- Preferred name
- 1,20-Didehydro-1,22-dihydrostrychnidin-10-one
- IUPAC
- 3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
- English name
- Neostrychnine
- Molecular formula
- C21H22N2O2
- Molecular weight
- 334.41
Names & synonyms
NSC123395466-69-31,20-didehydro-1,22-dihydrostrychnidin-10-oneDTXSID10963612NSC-12339520,21-Didehydro-21,22-dihydrostrychnidin-10-oneNeostrychnineStrychnidin-10-one, 20,21-didehydro-21,22-dihydro-
Database identifiers
- CAS
466-69-3- PubChem CID
- 276141
- DTXSID
DTXSID10963612
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 32.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 689
Physicochemical properties
- Melting point
- 228 · 228-229 °C
- Boiling point
- 579 · 579.0±50.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 7.28 · 7.28±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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