Allocryptopine
Basic information
- CAS
24240-04-8- Standard SMILES
COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3- InChIKey
HYBRYAPKQCZIAE-UHFFFAOYSA-N- Molecular formula
- C21H23NO5
- Average molar mass
- 369.4 g/mol
- Monoisotopic mass
- 369.15762283
Overview
Allocryptopine is an aromatic ether, an organic heterotetracyclic compound, a dibenzazecine alkaloid, a cyclic ketone, a tertiary amino compound and a cyclic acetal.
Names & identifiers
- Preferred name
- Allocryptopine
- IUPAC
- 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
- English name
- ALLOCRYPTOPINE
- Molecular formula
- C21H23NO5
- Molecular weight
- 369.41
Names & synonyms
Allocryptopine485-91-6Thalictriminealpha-Allocryptopinebeta-Homochelidoninealpha-FagarineAllocrytopineallo-cryptopineEK27J8ROYB5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-oneCHEBI:17390DTXSID60871677
Show more names
β-AllocryptopineNsc148824Fagarine iAllocryptopin.beta.-AllocryptopineALLOCRYPTOPINE, ALPHA-.gamma.-HomochelidonineBenzo[E][1,3]dioxolo[4,5-K][3]benzazecin-14(6H)-one, 5,7,8,15-tetrahydro-3,4-dimethoxy-6-methyl-
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-oneNSC-4045313,4-Dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo(c)(1,3)benzodioxolo(5,6-g)azecin-14(6H)-one7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo(12.7.0.04,9.016,20)henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-oneRefChem:27091DTXCID40203972207-626-5
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 529
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 169 · 169-170 °C
- Boiling point
- 552.7 · 552.7±50.0 °C(Predicted)
- Density
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 7.86 · 7.86±0.20(Predicted)
- biological source
- plant
- Water Solubility
- water: slightly soluble
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChI
- 1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H314-H290
- Precautionary statements
- P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Chemistry & industry
Applications
UsesIt is a natural product derived from plant source th at finds application in compound screening libraries, metabolomics, phytochemical, and pharmaceutical research.
Additional notes
DefinitionChEBI: Allocryptopine is a dibenzazecine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a cyclic ketone, a cyclic acetal and an aromatic ether.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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