3,4-Dimethylpyridine
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | 3,4-Dimethylpyridine |
| CAS number | 583-58-4 |
| Flavouring type | substances |
| FL No. | 14.105 |
| 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 | 11417 |
| IUPAC Name | 3,4-dimethylpyridine |
| InChI | InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3 |
| InChI Key | NURQLCJSMXZBPC-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=NC=C1)C |
| Molecular Formula | C7H9N |
| Wikipedia | 3,4-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 D B G g Q + g J I I E A C g A j B n R A C C g C A x A i A I 2 C A 4 Z J g I I G L A k Z G E I A h g g A D I y A Y Q A A A O g 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+ | 0.9877 |
| Human Intestinal Absorption | HIA+ | 0.9871 |
| Caco-2 Permeability | Caco2+ | 0.8935 |
| P-glycoprotein Substrate | Non-substrate | 0.7803 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9709 |
| Non-inhibitor | 0.9974 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8426 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6754 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8342 |
| CYP450 2D6 Substrate | Non-substrate | 0.8211 |
| CYP450 3A4 Substrate | Non-substrate | 0.7452 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6297 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6801 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6651 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5960 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7156 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7044 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9382 |
| Non-inhibitor | 0.9211 | |
| AMES Toxicity | Non AMES toxic | 0.8582 |
| Carcinogens | Non-carcinogens | 0.8586 |
| Fish Toxicity | Low FHMT | 0.7296 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5314 |
| Honey Bee Toxicity | Low HBT | 0.5128 |
| Biodegradation | Ready biodegradable | 0.5771 |
| Acute Oral Toxicity | III | 0.8106 |
| Carcinogenicity (Three-class) | Non-required | 0.5279 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2973 | LogS |
| Caco-2 Permeability | 2.0521 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2305 | LD50, mol/kg |
| Fish Toxicity | 1.6702 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2434 | 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