2-Methoxy-3-Methylpyrazine
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Basic Info
| Common Name | 2-Methoxy-3-Methylpyrazine(F06917) |
| 2D Structure | |
| FRCD ID | F06917 |
| CAS Number | 2847-30-5 2822-22-6 2882-21-5 |
| PubChem CID | 17898 |
| Formula | C6H8N2O |
| IUPAC Name | 2-methoxy-3-methylpyrazine |
| InChI Key | VKJIAEQRKBQLLA-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3 |
| Canonical SMILES | CC1=NC=CN=C1OC |
| Isomeric SMILES | CC1=NC=CN=C1OC |
| Wikipedia | 2-Methoxy-3-Methylpyrazine |
| Synonyms |
2-METHOXY-3-METHYLPYRAZINE
2847-30-5
Pyrazine, 2-methoxy-3-methyl-
2-Methyl-3-methoxypyrazine
2-Methoxy-3-methyl-pyrazine
68378-13-2
2-methoxy-3-methyl pyrazine
UNII-04O7CN9Q85
Pyrazine, 2-methoxy-3(or 5)-methyl-
Pyrazine, 2-methyl-3-methoxy
|
| Classifies |
Food Additive
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxypyrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methoxypyrazine - Alkyl aryl ether - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.143 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 87.1 |
| Monoisotopic Mass | 124.064 |
| Exact Mass | 124.064 |
| XLogP | 1.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9870 |
| Human Intestinal Absorption | HIA+ | 0.9731 |
| Caco-2 Permeability | Caco2+ | 0.7034 |
| P-glycoprotein Substrate | Non-substrate | 0.6878 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9500 |
| Non-inhibitor | 0.9966 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8916 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7844 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8242 |
| CYP450 2D6 Substrate | Non-substrate | 0.7234 |
| CYP450 3A4 Substrate | Non-substrate | 0.5648 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5775 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9845 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9764 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8107 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9450 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8349 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9833 |
| Non-inhibitor | 0.9347 | |
| AMES Toxicity | Non AMES toxic | 0.7245 |
| Carcinogens | Non-carcinogens | 0.9650 |
| Fish Toxicity | Low FHMT | 0.9204 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9279 |
| Honey Bee Toxicity | Low HBT | 0.5816 |
| Biodegradation | Not ready biodegradable | 0.9511 |
| Acute Oral Toxicity | III | 0.7400 |
| Carcinogenicity (Three-class) | Non-required | 0.6394 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4715 | LogS |
| Caco-2 Permeability | 1.6214 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2135 | LD50, mol/kg |
| Fish Toxicity | 2.6051 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3152 | pIGC50, ug/L |