2,4-DIMETHYL-3-OXAZOLINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,4-DIMETHYL-3-OXAZOLINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 77311-02-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 53654 |
| IUPAC Name | 2,4-dimethyl-2,5-dihydro-1,3-oxazole |
| InChI | InChI=1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3 |
| InChI Key | XHHACWPFKDHDGD-UHFFFAOYSA-N |
| Canonical SMILES | CC1N=C(CO1)C |
| Molecular Formula | C5H9NO |
| Wikipedia | 2,4-dimethyl-3-oxazoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 99.133 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 98.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i I A A A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A C A j h g A Y C A A I A B A A g A Q A g B A Q A A A A A A A A A A A A Q A A A A A A A A A A A K 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 A A A A A A A = = |
| Topological Polar Surface Area | 21.6 |
| Monoisotopic Mass | 99.068 |
| Exact Mass | 99.068 |
| XLogP3 | None |
| XLogP3-AA | 0.1 |
| 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+ | 0.9925 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.5579 |
| P-glycoprotein Substrate | Non-substrate | 0.7920 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9382 |
| Non-inhibitor | 0.9771 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7378 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5358 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8218 |
| CYP450 2D6 Substrate | Non-substrate | 0.7553 |
| CYP450 3A4 Substrate | Non-substrate | 0.5247 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7217 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8567 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8861 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8856 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9898 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9591 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9941 |
| Non-inhibitor | 0.9804 | |
| AMES Toxicity | Non AMES toxic | 0.6379 |
| Carcinogens | Non-carcinogens | 0.8240 |
| Fish Toxicity | Low FHMT | 0.9811 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9433 |
| Honey Bee Toxicity | Low HBT | 0.6019 |
| Biodegradation | Not ready biodegradable | 0.6837 |
| Acute Oral Toxicity | III | 0.5917 |
| Carcinogenicity (Three-class) | Non-required | 0.5565 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4718 | LogS |
| Caco-2 Permeability | 1.2639 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1541 | LD50, mol/kg |
| Fish Toxicity | 2.4521 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1804 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Oxazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxazolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxazoline - Ketimine - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds. |
From ClassyFire