2,3-Dimethylpyridine
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | 2,3-Dimethylpyridine |
| CAS number | 583-61-9 |
| Flavouring type | substances |
| FL No. | 14.103 |
| 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 | 11420 |
| IUPAC Name | 2,3-dimethylpyridine |
| InChI | InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3 |
| InChI Key | HPYNZHMRTTWQTB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(N=CC=C1)C |
| Molecular Formula | C7H9N |
| Wikipedia | 2,3-lutidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 107.156 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 70.8 |
| 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 A A A A A A s A A A A A A A A A A A B g A A A H A A A A A A A D A j B H g Q + g J I I E A C g A z R n R A C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g g A D I y A c Q A A A O 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 | 12.9 |
| Monoisotopic Mass | 107.073 |
| Exact Mass | 107.073 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9894 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2+ | 0.8836 |
| P-glycoprotein Substrate | Non-substrate | 0.7951 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9575 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8418 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6198 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8202 |
| CYP450 2D6 Substrate | Non-substrate | 0.8028 |
| CYP450 3A4 Substrate | Non-substrate | 0.7258 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5693 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7546 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6730 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6633 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9069 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8378 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9676 |
| Non-inhibitor | 0.9296 | |
| AMES Toxicity | Non AMES toxic | 0.7733 |
| Carcinogens | Non-carcinogens | 0.8929 |
| Fish Toxicity | Low FHMT | 0.7428 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5633 |
| Honey Bee Toxicity | Low HBT | 0.5620 |
| Biodegradation | Not ready biodegradable | 0.6467 |
| Acute Oral Toxicity | III | 0.8950 |
| Carcinogenicity (Three-class) | Non-required | 0.5966 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3174 | LogS |
| Caco-2 Permeability | 1.9863 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2086 | LD50, mol/kg |
| Fish Toxicity | 1.8804 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3120 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Methylpyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methylpyridines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methylpyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. |
From ClassyFire