1-(2-Piperidinyl)-2-propanone
Basic information
- CAS
4396-01-4- Standard SMILES
CC(=O)CC1CCCCN1- InChIKey
JEIZLWNUBXHADF-UHFFFAOYSA-N- Molecular formula
- C8H15NO
- Average molar mass
- 141.21 g/mol
- Monoisotopic mass
- 141.1153641
Overview
Pelletierine is a citraconoyl group.
Names & identifiers
- Preferred name
- 1-(2-Piperidinyl)-2-propanone
- IUPAC
- 1-piperidin-2-ylpropan-2-one
- English name
- pelletierine
- Molecular formula
- C8H15NO
- Molecular weight
- 141.21
Names & synonyms
4396-01-4IsopelletierinIsopelletierinedl-PelletierineIsopunicine8-Methylnorlobelone1-(2-Piperidinyl)-2-propanoneRefChem:9072401-(Piperidin-2-yl)propan-2-one1-piperidin-2-ylacetone(+/-)-Pelletierine(+/-)-Isopelletierine
Show more names
pelletierine1-(2-Piperidinyl)acetone1-(2-Piperidyl)-2-propanone1-piperidin-2-ylpropan-2-one1-piperidin-2-ylacetone (SALTDATA: FREE)
NPL21M0A402-Propanone, 1-(2-piperidinyl)-2-Acetonylpiperidine539-00-42-Propanone, 1-(2-piperidyl)-2-Acetonylpiperidinepunicineisopelletierine, (.+/-.)-pelletierinePelletierine, (+-)-2-(2-Oxopropyl)piperidine
Database identifiers
- CAS
4396-01-4、539-00-4- PubChem CID
- 92987
- DTXSID
DTXSID00863036- ChEMBL
CHEMBL2448876- ChEBI
CHEBI:7952- UNII
- NPL21M0A40
- EC Number
- 224-523-0
- Nikkaji
- J113.934G
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
Dissociation Constants9.5
Collision Cross Section131.81 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 130 · 130-132 °C
- Boiling point
- 195 °C · 195 °C
- Density
- 0.918 · 0.918±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- pka
- 1 · pK1:9.45 (15°C)
- color
- Colourless to Light Yellow
- Stability
- Hygroscopic
- EWG's Food Scores
- 1 · 1-3
- FDA UNII
- 58 YT08G4A · E58YT08G4A
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
DescriptionAn alkaloid of this name was discovered by Tanret but when this alkaloid was shown to be (±)-pelletierine, the name was adopted for this particular base isolated from Punica granatum. The alkaloid is an oily liquid which yields a number of well crystalline salts and derivative: the hydrochloride, m.p. 143°C; hydrobromide, m.p. 149°C; picrate, m.p. 147 -8°C and the picrolonate, m.p. 185-6°C. The N-acetyl derivative is an oily liquid, b.p. 110-5°C/0.I mm while the N-benzoyl compound is crystalline with m.p. 72-4°C. The alkaloid may be prepared by the demethylation of methylisopelletierine, the action being revers_x0002_ible.
Additional notes
DefinitionChEBI: Pelletierine is a citraconoyl group.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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