3-Methoxypyridine
PubChem CID: 23719
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| Compound Synonyms | 3-METHOXYPYRIDINE, 7295-76-3, Pyridine, 3-methoxy-, beta-Methoxypyridine, .beta.-Methoxypyridine, MFCD00673022, UNII-XV2A2D8595, XV2A2D8595, EINECS 230-730-7, DTXSID60223238, 3-methoxy-pyridine, 3-methoxypiridine, ss--Methoxypyridine, 3-Methoxypyridine, 97%, SCHEMBL162478, SCHEMBL12015258, DTXCID60145729, BCP32229, BBL103282, STL557092, AKOS015851686, AB06864, CS-W008119, HY-W008119, PS-9281, AC-33353, BP-12699, SY024150, Pyridine, 3-methoxy-, beta-Methoxypyridine, DB-016016, M2304, NS00037448, EN300-67373, Q27294012, 230-730-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 22.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | COccccnc6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 3-methoxypyridine is a member of the class of compounds known as alkyl aryl ethers. Alkyl aryl ethers are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. 3-methoxypyridine is soluble (in water) and a strong basic compound (based on its pKa). 3-methoxypyridine can be found in tea, which makes 3-methoxypyridine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxypyridine |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Ethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H7NO |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMJSCPRVCHMLSP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | 0.695 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.907 |
| Synonyms | &beta, -methoxypyridine, 2-METHOXYPYRIDINE, 3-Methoxy pyridine, 3-Methoxypyridine, Beta-methoxypyridine, Pyridine, 3-methoxy-, 3-methoxy-pyridine |
| Esol Class | Very soluble |
| Functional Groups | cOC, cnc |
| Compound Name | 3-Methoxypyridine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 109.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 109.053 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 109.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6292935999999998 |
| Inchi | InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3 |
| Smiles | COC1=CN=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl aryl ethers |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all