beta-PICOLINE
PubChem CID: 7970
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| Compound Synonyms | 3-METHYLPYRIDINE, 3-Picoline, 108-99-6, beta-Picoline, Pyridine, 3-methyl-, m-Picoline, m-Methylpyridine, B-Picoline, beta-Methylpyridine, .beta.-Picoline, NSC 18251, 3-Mepy, .beta.-Methylpyridine, CCRIS 1722, HSDB 4254, EINECS 203-636-9, UNII-B083J4KF7F, B083J4KF7F, DTXSID9021897, CHEBI:39922, AI3-24110, NSC-18251, METHYLPYRIDINE, 3-, DTXCID201897, EC 203-636-9, 3-Methyl pyridine, meta-Methylpyridine, CAS-108-99-6, MFCD00006402, 3-methypyridine, 5-methylpyridine, 3-methyl pyridin, 3-methyl-pyridine, pyridine, 3-methyl, 3-Methylpyridine, 99%, beta-PICOLINE (IARC), NCIOpen2_004641, MLS001065607, CHEMBL15722, .BETA.-PICOLINE [MI], 3-Picoline, analytical standard, .BETA.-PICOLINE [IARC], 3-METHYLPYRIDINE [HSDB], 3-Methylpyridine, >=99.5%, HMS3039L05, BCP22897, BCP26368, NSC18251, Tox21_201966, Tox21_303001, STL282747, AKOS000119862, DB01996, FM02830, NCGC00091447-01, NCGC00091447-02, NCGC00256559-01, NCGC00259515-01, PICOLINE (FLAMMABLE LIQUID LABEL), PD008234, SMR000568465, DB-016018, m-Picoline [UN2313] [Flammable liquid], NS00002252, P0416, EN300-19742, Q2697560, F0001-0187, Z104475010, InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H, 203-636-9, 5HS |
|---|---|
| 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 | Cccccnc6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | 3-methylpyridine, also known as 3-picoline or 3-mepy, 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. 3-methylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 3-methylpyridine can be found in sweet orange and tea, which makes 3-methylpyridine a potential biomarker for the consumption of these food products. 3-methylpyridine can be found primarily in saliva. 3-Methylpyridine or 3-picoline, is an organic compound with formula 3-CH3C5H4N. It is one of three positional isomers of methylpyridine, whose structures vary according to where the methyl group is attached around the pyridine ring. This colorless liquid is a precursor to pyridine derivatives that have applications in the pharmaceutical and agricultural industries. Like pyridine, 3-methylpyridine is a colorless liquid with a strong odor and is classified as a weak base . |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Methylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 52.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24557, Q05941, Q9UIF8, P83916, Q9UNA4, P10828, P37231, O75496 |
| Iupac Name | 3-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 | ITQTTZVARXURQS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Synonyms | &beta, -methylpyridine, &beta, -picoline, 3-Mepy, 3-Methyl pyridine, 3-Methylpyridine, 3-Picoline, 3-Pyridylmethyl radical, 5-Methylpyridine, B-picoline, Beta-methylpyridine, Beta-picoline, M-methylpyridine, M-picoline, m-Picoline [UN2313] [Flammable liquid], Meta-methylpyridine, Pyridine, 3-methyl-, beta-Picoline, m-Methylpyridine, m-Picoline, b-Picoline, Β-picoline, 3-methylpyridine |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | beta-PICOLINE |
| 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/c1-6-3-2-4-7-5-6/h2-5H,1H3 |
| Smiles | CC1=CN=CC=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 Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all