Showing Compound (S)-2-Propylpiperidine (FDB002120)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:14 UTC

Update date

2020-02-24 19:10:25 UTC

Primary ID

FDB002120

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(S)-2-Propylpiperidine

Description

(S)-2-Propylpiperidine belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus (S)-2-Propylpiperidine has been detected, but not quantified in, black elderberries (Sambucus nigra) and pomegranates (Punica granatum). This could make (S)-2-propylpiperidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-2-Propylpiperidine.

CAS Number

458-88-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Propyl-piperidine	ChEMBL, HMDB
(+)-Coniine	HMDB
(2S)-2-Propylpiperidine	HMDB
(S)-(+)-ConIIne	HMDB
(S)-beta-Propylpiperidine	HMDB
2-Propylpiperidine	HMDB
alpha-Conine	HMDB
Cicutin	HMDB
Cicutine	HMDB, MeSH
ConIIn	HMDB
ConIIne	HMDB, MeSH
Conine	HMDB
D-Conicine	HMDB
Conicine	MeSH, HMDB
Coniine hydrochloride, (+-)-isomer	MeSH, HMDB
Coniine hydrochloride, (S)-isomer	MeSH, HMDB
Coniine, (+-)-isomer	MeSH, HMDB
Koniin	MeSH, HMDB
Coniine hydrobromide, (S)-isomer	MeSH, HMDB
Coniine, (S)-isomer	MeSH, HMDB
(2S)-2-propylpiperidine	biospider
(s)-(+)-conIIne	biospider
(S)-2-Propylpiperidine	biospider
(s)-beta-propylpiperidine	biospider
α-conine	biospider
D-conicine	biospider

Predicted Properties

Property	Value	Source
Water Solubility	3.96 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.04	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	10.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.38 m³·mol⁻¹	ChemAxon
Polarizability	16.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H17N

IUPAC name

2-propylpiperidine

InChI Identifier

InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3

InChI Key

NDNUANOUGZGEPO-UHFFFAOYSA-N

Isomeric SMILES

CCCC1CCCCN1

Average Molecular Weight

127.2273

Monoisotopic Molecular Weight

127.136099549

Classification

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Piperidine
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect:

Observation:

Paralysis

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 75.52%; H 13.47%; N 11.01%	DFC
Melting Point	Mp -2°	DFC
Boiling Point	Bp 166-167°	DFC
Experimental Water Solubility	18 mg/mL	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	Not Available
Experimental pKa	11
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	[a]D +8 (c, 4 in CHCl3)	DFC
Spectroscopic UV Data	Not Available
Density	d234 0.84	DFC
Refractive Index	n23D 1.4537	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(S)-2-Propylpiperidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9100000000-c26fabc7134213b4833a	Spectrum
Predicted GC-MS	(S)-2-Propylpiperidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-3900000000-a93660d602d0289b5799	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-2900000000-67c5c52c7201f5732a7c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0900000000-1c69bae6712bd26746fe	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0900000000-f91884ef0b7aaa99a032	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-3900000000-920ec1f5ad3f886bf171	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0900000000-a52f6ccdc0b239b8682a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0900000000-c0bced012d1c63535a6a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0900000000-2e70f41c1a2bec46628f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0900000000-53018ad9ac98b4705c7a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0900000000-6f9e197509a5097ff0ca	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-8446fd3207355a337a79	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9800000000-4ec3dcb07ee2c3102a84	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-51d3e3bf36a0d7a91cf8	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-8c4d68826ec0a10d837d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1900000000-ab329affc6cbd47d80bc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-9100000000-3baf1c48d9896e0ddb4c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2900000000-0b416b6772b891edc26a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06ec-9100000000-16067e1cadcfcc8ffc3e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9300000000-6bf48a19d6c3d7a07a5f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-a5cf938a3cb2f0691e23	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-d9d10496c76586290695	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-9300000000-29e9666e8556f2ad3447	2021-09-25	View Spectrum