2-Methylpiperidine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methylpiperidine |
| CAS number | 109-05-7 |
| JECFA number | 1608 |
| Flavouring type | substances |
| FL No. | 14.133 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7974 |
| IUPAC Name | 2-methylpiperidine |
| InChI | InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3 |
| InChI Key | NNWUEBIEOFQMSS-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCCCN1 |
| Molecular Formula | C6H13N |
| Wikipedia | 2-methylpiperidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 99.177 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 52.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i A A A A A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A A A A A A H A A Q A A A A C C j B A A Q C A A L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A A A I A g A A E A A A A E A C A A A E Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 12.0 |
| Monoisotopic Mass | 99.105 |
| Exact Mass | 99.105 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9830 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.7242 |
| P-glycoprotein Substrate | Substrate | 0.5533 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9547 |
| Non-inhibitor | 0.9892 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5215 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9370 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8422 |
| CYP450 2D6 Substrate | Substrate | 0.7477 |
| CYP450 3A4 Substrate | Non-substrate | 0.7121 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6601 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9673 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7405 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9434 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9738 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9848 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8640 |
| Non-inhibitor | 0.8190 | |
| AMES Toxicity | Non AMES toxic | 0.8898 |
| Carcinogens | Non-carcinogens | 0.9543 |
| Fish Toxicity | Low FHMT | 0.6870 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9731 |
| Honey Bee Toxicity | Low HBT | 0.6783 |
| Biodegradation | Not ready biodegradable | 0.5889 |
| Acute Oral Toxicity | III | 0.6570 |
| Carcinogenicity (Three-class) | Non-required | 0.7582 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5178 | LogS |
| Caco-2 Permeability | 1.4946 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2799 | LD50, mol/kg |
| Fish Toxicity | 1.9834 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2036 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Piperidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Piperidine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
From ClassyFire