3-Phenylpyridine
PubChem CID: 13886
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| Compound Synonyms | 3-PHENYLPYRIDINE, 1008-88-4, Pyridine, 3-phenyl-, 3-Phenyl-pyridine, m-Phenylpyridine, 3-PhenyIpyridine, EDZ6KB7JVC, UNII-EDZ6KB7JVC, 5-phenylpyridine, MFCD00006380, EINECS 213-762-6, DTXSID0061404, ss-Phenylpyridine, 3-phenyl pyridine, 3-(phenyl)pyridine, 3-phenylpyridine, 33, 3-Phenylpyridine, 97%, CHEMBL34657, SCHEMBL141605, DTXCID7032559, BDBM24680, BBL101304, STL555100, AKOS000121465, AC-5100, CCG-358057, CS-W016252, GS-6350, SY021562, DB-031354, NS00023004, P1040, EN300-21220, Q27277127, Z104494398, 213-762-6 |
|---|---|
| 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 | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | cccccc6))ccccnc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | 3-phenylpyridine is a member of the class of compounds known as phenylpyridines. Phenylpyridines are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 3-phenylpyridine is slightly soluble (in water) and a strong basic compound (based on its pKa). 3-phenylpyridine can be found in peppermint, sweet orange, and tea, which makes 3-phenylpyridine a potential biomarker for the consumption of these food products. The compound is prepared by the reaction of phenyl lithium with pyridine: C6H5Li + C5H5N → C6H5-C5H4N + LiH The reaction of iridium trichloride with 2-phenylpyridine proceeds via cyclometallation to give the chloride-bridged complex: 4 C6H5-C5H4N + 2 IrCl3(H2O)3 → Ir2Cl2(C6H4-C5H4N)4 + 4 HCl This complex can be converted to the pictured tris(cyclometallated) derivative . |
| Scaffold Graph Node Level | C1CCC(C2CCCNC2)CC1 |
| Classyfire Subclass | Phenylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-phenylpyridine |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Phenylpyridines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H9N |
| Scaffold Graph Node Bond Level | c1ccc(-c2cccnc2)cc1 |
| Inchi Key | HJKGBRPNSJADMB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-PhenyIpyridine, 3-Phenylpyridine, 3-phenylpyridine, 33, M-phenylpyridine, Pyridine, 3-phenyl-, 3-Phenyl-pyridine, 3-phenylpyridine |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 3-Phenylpyridine |
| Kingdom | Organic compounds |
| Exact Mass | 155.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 155.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 155.2 |
| 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/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H |
| Smiles | C1=CC=C(C=C1)C2=CN=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpyridines |
| 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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all