1-(1-Methylpiperidin-2-yl)propan-2-one
Basic information
- CAS
18747-42-7- Standard SMILES
CC(=O)CC1CCCCN1C- InChIKey
TYHJMEIBGDDCPA-UHFFFAOYSA-N- Molecular formula
- C9H17NO
- Average molar mass
- 155.24 g/mol
- Monoisotopic mass
- 155.13101417
Overview
N-Methylpelletierine is a citraconoyl group.
Names & identifiers
- Preferred name
- 1-(1-Methylpiperidin-2-yl)propan-2-one
- IUPAC
- 1-(1-methylpiperidin-2-yl)propan-2-one
- English name
- 1-(1-Methyl-2-piperidinyl)acetone
- Molecular formula
- C9H17NO
- Molecular weight
- 155.24
Names & synonyms
Methylisopelletierine18747-42-71-(1-methylpiperidin-2-yl)propan-2-oneN-Methylisopelletierine7A42OMR1WL2-Propanone, 1-(1-methyl-2-piperidinyl)-DTXSID30940208RefChem:1053751DTXCID201368681116-028-2MethylisopunicineN-Methylpelletierine
Show more names
1-(1-Methyl-2-piperidinyl)-2-propanoneMethylisopelletierine/Methylisopunicine
(+/-)-N-Methylpelletierine(+/-)-1-MethylpelletierineN-Methylpelletierine, (+/-)-Methylisopelletierine (>90%)(1-Methyl-2-piperidyl)acetone1-(1-Methyl-2-piperidinyl)acetone(+/-)-N-Methylpelletierine; N-MethylisopelletierineUNII-7A42OMR1WL
Database identifiers
- CAS
18747-42-7- PubChem CID
- 86786
- DTXSID
DTXSID30940208- ChEBI
CHEBI:7321- UNII
- 7A42OMR1WL
- EC Number
- 116-028-2
- Nikkaji
- J505.929A
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 144
Physicochemical properties
- Boiling point
- 217 ℃ · 217℃
- Density
- 0.92 · 0.920
- refractive index
- 1.4674 · 1.4674
- Flash point
- 67 ℃ · 67℃
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethanol (Slightly)
- form
- Oil
- pka
- 9.53 · 9.53±0.10(Predicted)
- color
- Orange to Very Dark Orange
- FDA UNII
- 7 A42OMR1WL · 7A42OMR1WL
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
DescriptionThis alkaloid occurs in the bark of Punica Granatum L. and was first isolated by Piccinini under the name of isomethylpelletierine. The base is an oily liquid with an alkaline reaction, miscible with H20 and optically inactive. The hydrochloride has m.p. lS6°C; the hydrobromide, m.p. lSI-2°C; the aurichloride forms rosettes of orange-yellow needles, m.p. lIS-7°C and the picrate has m.p. lS7-8°C. The alkaloid may be resolved into its optically active components. (+)-methy1isopelletierine (+)-hydrogen tartrate has m.p. 133-4°C; [α]20D + 22.7°, the corresponding figures for the antipode being m.p. 132-40c;~aH)S - 20.83° while the two hydrochlorides have [α]18D + 11.08° and - 10.64° respectively.The base gives a semicarbazone as colourless crystals, m.p. 169°C; an oxime, b.p. 1600C/12 mm and a hydrazone, b.p. lS4-SoC/29 mm. The methiodide yields cubic crystals, m.p. lS6°C. Oxidation with chromic acid in H2S04 furnishes N-methylpiperidine-2-carboxylic acid.
UsesMethylisopelletierine is the immediate precursor of psueudopelletierine. Methylisopelletierine is derived from lysine and acetate[1].
Additional notes
DefinitionChEBI: N-Methylpelletierine is a citraconoyl group.
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