Pyrrolidine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Pyrrolidine |
| CAS number | 123-75-1 |
| COE number | 10491 |
| JECFA number | 1609 |
| Flavouring type | substances |
| FL No. | 14.064 |
| 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 | 31268 |
| IUPAC Name | pyrrolidine |
| InChI | InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 |
| InChI Key | RWRDLPDLKQPQOW-UHFFFAOYSA-N |
| Canonical SMILES | C1CCNC1 |
| Molecular Formula | C4H9N |
| Wikipedia | pyrrolidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 71.123 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 22.8 |
| 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 W A A A A A A 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 A D B A A Q A 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 A A g A A E A A A A E A C 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 A A A A A = = |
| Topological Polar Surface Area | 12.0 |
| Monoisotopic Mass | 71.073 |
| Exact Mass | 71.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9887 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2+ | 0.7054 |
| P-glycoprotein Substrate | Non-substrate | 0.5170 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9800 |
| Non-inhibitor | 0.9778 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5605 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9225 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8802 |
| CYP450 2D6 Substrate | Non-substrate | 0.5521 |
| CYP450 3A4 Substrate | Non-substrate | 0.7706 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6034 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9365 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7650 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9017 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9889 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9101 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6527 |
| Non-inhibitor | 0.9105 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9116 |
| Fish Toxicity | Low FHMT | 0.9198 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8133 |
| Honey Bee Toxicity | Low HBT | 0.5404 |
| Biodegradation | Ready biodegradable | 0.8440 |
| Acute Oral Toxicity | II | 0.7551 |
| Carcinogenicity (Three-class) | Non-required | 0.5884 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.2128 | LogS |
| Caco-2 Permeability | 1.6513 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4066 | LD50, mol/kg |
| Fish Toxicity | 3.0141 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2520 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrrolidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Pyrrolidine - 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 pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
From ClassyFire