Picoline, gamma
PubChem CID: 7963
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| Compound Synonyms | 4-METHYLPYRIDINE, 4-Picoline, 108-89-4, Pyridine, 4-methyl-, gamma-Picoline, p-Picoline, p-Methylpyridine, 4-methyl pyridine, 4-methyl-pyridine, gamma-Methylpyridine, Ba 35846, 4-methylpyridinium, 4-Mepy, NSC 18252, PICOLINE, GAMMA, CCRIS 1723, HSDB 5386, UNII-TJD6V9SSO7, TJD6V9SSO7, .gamma.-Picoline, EINECS 203-626-4, 4-METHYL-D1-PYRIDINE, DTXSID4021892, CHEBI:32547, .gamma.-Methylpyridine, AI3-24111, NSC-18252, DTXCID201892, 69046-49-7, BA-35846, CAS-108-89-4, gamma-picolin, 4-pi-coline, para-Methylpyridine, 4-Methylpyridine, 98%, 4-Methylpyridine, 99%, NCIOpen2_007706, WLN: T6NJ D1, CHEMBL15544, .GAMMA.-PICOLINE [MI], 4-METHYLPYRIDINE [HSDB], NSC18252, Tox21_201400, Tox21_302961, BBL011459, MFCD00006440, STL146571, AKOS000119191, RTE3_000025, NCGC00249042-01, NCGC00256613-01, NCGC00258951-01, 4-Picoline, analytical reference material, PD182276, 4-METHYL-PYRIDINE (GAMMA-PICOLINE), DB-031403, DB-185117, DB-358358, p-Picoline [UN2313] [Flammable liquid], A2139, NS00015293, P0417, EN300-19109, PK04_181300, A801938, Q2189778, F0001-0182, InChI=1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H, 203-626-4, 92075-35-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | Ccccncc6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | 4-methylpyridine, also known as 4-mepy or 4-picoline, is a member of the class of compounds known as methylpyridines. Methylpyridines are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. 4-methylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 4-methylpyridine can be found in fig and tea, which makes 4-methylpyridine a potential biomarker for the consumption of these food products. 4-methylpyridine is the organic compound with the formula CH3C5H4N. It is one of the three isomers of methylpyridine. This pungent liquid is a building block for the synthesis of other heterocyclic compounds. Its conjugate acid, the 4-methylpyridinium ion, has a pKa of 5.98, about 0.7 units above that of pyridine itself . |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Methylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 46.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpyridine |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Methylpyridines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H7N |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | FKNQCJSGGFJEIZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Synonyms | «, gamma», -methylpyridine, «, gamma», -picoline, 4-Mepy, 4-METHYL-PYRIDINE (GAMMA-PICOLINE), 4-Methylpyridine, 4-Picoline, 4-Picoline (8CI), 4-Pyridylmethyl, 4-Pyridylmethyl chloride, G-picoline, Gamma-methylpyridine, Gamma-picoline, Methyl, 4-pyridinyl-, P-methylpyridine, P-picoline, p-Picoline [UN2313] [Flammable liquid], Para-methylpyridine, Pyridine, 4-methyl-, gamma-Picoline, p-Methylpyridine, p-Picoline, g-Picoline, Γ-picoline, 4-Methylpyridinium, 4-methyl-pyridine |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | Picoline, gamma |
| Kingdom | Organic compounds |
| Exact Mass | 93.0578 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 93.0578 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 93.13 |
| 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 |
| Inchi | InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3 |
| Smiles | CC1=CC=NC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methylpyridines |
| 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 Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all