2-METHYL-5-ISOPROPYLPYRAZINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 5-ISOPROPYL-2-METHYLPYRAZINE, 2-METHYL-5-ISOPROPYL-1,4-DIAZINE |
| Chemical Names: | 2-ISOPROPYL-5-METHYLPYRAZINE |
| CAS number: | 13925-05-8 |
| COE number: | 2268 |
| JECFA number: | 772 |
| FEMA number: | 3554 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/51 |
| Tox Monograph: | FAS 48-JECFA 57/135 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/128 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61700 |
| IUPAC Name | 2-methyl-5-propan-2-ylpyrazine |
| InChI | InChI=1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3 |
| InChI Key | PGTQKVQDZHXLOP-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CN=C(C=N1)C(C)C |
| Molecular Formula | C8H12N2 |
| Wikipedia | 2-methyl-5-isopropyl pyrazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.198 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 101.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 Q j B F g Q u g B I I E A C g A R R n R A A A g C Q x E i A A U A A 4 c A g A Y E B A g Q A U A A A A A A D A Q A A A A A A 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 A A A = = |
| Topological Polar Surface Area | 25.8 |
| Monoisotopic Mass | 136.1 |
| Exact Mass | 136.1 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9687 |
| Human Intestinal Absorption | HIA+ | 0.9792 |
| Caco-2 Permeability | Caco2+ | 0.6834 |
| P-glycoprotein Substrate | Non-substrate | 0.6703 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9117 |
| Non-inhibitor | 0.9970 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8748 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7358 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8562 |
| CYP450 2D6 Substrate | Non-substrate | 0.8169 |
| CYP450 3A4 Substrate | Non-substrate | 0.7163 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5541 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9722 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9110 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9263 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8633 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9310 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9814 |
| Non-inhibitor | 0.9365 | |
| AMES Toxicity | Non AMES toxic | 0.9300 |
| Carcinogens | Non-carcinogens | 0.8984 |
| Fish Toxicity | Low FHMT | 0.6592 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | Low HBT | 0.5311 |
| Biodegradation | Not ready biodegradable | 0.9783 |
| Acute Oral Toxicity | III | 0.6599 |
| Carcinogenicity (Three-class) | Non-required | 0.5434 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0469 | LogS |
| Caco-2 Permeability | 1.7558 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1551 | LD50, mol/kg |
| Fish Toxicity | 2.2498 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6005 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazine - 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 pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
From ClassyFire