psi-Pelletierine
Basic information
- CAS
552-70-5- Standard SMILES
CN1C2CCCC1CC(=O)C2- InChIKey
RHWSKVCZXBAWLZ-UHFFFAOYSA-N- Molecular formula
- C9H15NO
- Average molar mass
- 153.22 g/mol
- Monoisotopic mass
- 153.1153641
Overview
pseudopelletierine has been reported in Punica granatum with data available.
Names & identifiers
- Preferred name
- psi-Pelletierine
- IUPAC
- 9-methyl-9-azabicyclo[3.3.1]nonan-3-one
- English name
- 9-Methyl-9-azabicyclo[3.3.1]nonan-3-one
- Molecular formula
- C9H15NO
- Molecular weight
- 153.22
Names & synonyms
psi-PelletierinePseudopelletrierin.psi.-Pelletierine3-Granataninone, 9-methyl-9-methyl-9-aza-bicyclo[3.3.1]nonan-3-oneMFCD00078161NSC 116056N-MethylgranatonineY-PelletierinePseudopelletierline28861-13-4Prestwick0_000625
Show more names
PSEUDO-PELLETIERINEgranatan-3-onegranatoninepseudopunicinepseudopelletierinIndisetron Impurity 9Granisetron Impurity 1
Prestwick1_000625Prestwick2_000625Prestwick3_0006259-Methyl-3-GranataninoneNCIOpen2_000165BSPBio_000590SCHEMBL551145SPBio_002809
Database identifiers
- CAS
552-70-5- PubChem CID
- 11096
- DTXSID
DTXSID20870606- ChEMBL
CHEMBL2219893- Nikkaji
- J14.215H
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 162
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Solubility400 mg/mL
Boiling Point246.00 °C. @ 760.00 mm Hg
Melting Point62 - 64 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 63 · 63-65°C
- Boiling point
- 246 ° · bp 246°
- Density
- 1.001 · 1.0010
- refractive index
- 1.476 · 1.4760
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Methanol (Sparingly), Water
- form
- Solid
- pka
- 8.99 · 8.99±0.20(Predicted)
- color
- Tan
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
- wgk
- 3
- rtecs
- CL5593500
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesIt was found in the root bark of Punica granatum L., Punicaceae. Used as a enzyme substrate.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: An azabicycloalkane alkaloid that is 9-azabicyclo[3.3.1]nonane substituted by a methyl group at position 9 and an oxo group at position 3. It is found in pomegranate trees.
Related reactions
8 records
Compound notes
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