Quinoline
PubChem CID: 7047
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| Compound Synonyms | QUINOLINE, 91-22-5, 1-Benzazine, 1-Azanaphthalene, Chinolin, Chinoleine, Chinoline, Quinolin, Leucol, Leukol, Benzopyridine, 2,3-Benzopyridine, Benzo(b)pyridine, Benzo[b]pyridine, Quinoline-3-D, Quinoline-4-D, Quinoline-5-D, Quinoline-6-D, Quinoline-7-D, USAF EK-218, Quinoline-8-D, 1-Benzine, FEMA No. 3470, B 500, CCRIS 547, NSC 3396, HSDB 121, DTXSID1021798, CHEBI:17362, Quinoline (8CI,9CI), AI3-01241, B-500, EINECS 202-051-6, UNII-E66400VT9R, E66400VT9R, NSC-3396, CHEMBL14474, DTXCID401798, 15793-82-5, 15793-83-6, 15793-84-7, 15793-85-8, 15793-86-9, EC 202-051-6, 15793-87-0, QUINOLINE (IARC), QUINOLINE [IARC], Chinolin [Czech], Benzopyridine (VAN), Quinoline-, CAS-91-22-5, UN2656, hydroquinoline, 4-quinolinyl, 1-Benzazene, Quinoline [UN2656] [Poison], MFCD00006736, MFCD31699982, MFCD31699983, MFCD31699984, MFCD31699985, MFCD31699986, MFCD31699987, 1-AZANAPTHALENE, Quinoline, >=97%, Quinoline, >=99%, QUINOLINE [MI], QUINOLINE [FHFI], QUINOLINE [HSDB], Quinoline > 90% grade, Epitope ID:140096, BENZO (B) PYRIDINE, SCHEMBL2774, NCIOpen2_007906, WLN: T66 BNJ, MLS002303065, BIDD:ER0666, Quinoline, analytical standard, SCHEMBL483852, SCHEMBL1193639, SCHEMBL3311562, SCHEMBL8571823, Quinoline, reagent grade, 96%, Quinoline, reagent grade, 98%, FEMA 3470, NSC3396, Quinoline, redistilled from glass, DTXSID301317900, HMS2271F08, Quinoline [UN2656] [Poison], Quinoline, for synthesis, 96.0%, STR01546, Tox21_201478, Tox21_300068, BBL011390, BDBM50047015, s6369, STL146493, Quinoline 500 microg/mL in Methanol, AKOS000119139, UN 2656, NCGC00091190-01, NCGC00091190-02, NCGC00091190-03, NCGC00091190-04, NCGC00254119-01, NCGC00259029-01, Quinoline, SAJ first grade, >=94.0%, SMR000112309, SY246281, SY246329, SY246330, SY246331, SY246332, SY246333, Quinoline, JIS special grade, >=95.0%, DB-057248, NS00010850, Q0011, Q0085, EN300-19120, C06413, D97671, AE-641/01960007, Q408384, F0001-2218, Z104472852, InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7, 202-051-6, 31177-31-8, 54978-41-5 |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | cccccc6)nccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from various plant subspecies including Mentha subspeciesand is also present in cocoa, black tea and scotch whiskey. Flavouring ingredient Quinoline is a heterocyclic aromatic organic compound. It has the formula C9H7N and is a colourless hygroscopic liquid with a strong odour. Aged samples, if exposed to light, become yellow and later brown. Quinoline is only slightly soluble in cold water but dissolves readily in hot water and most organic solvents., Quinoline is mainly used as a building block to other specialty chemicals. Approximately 4 tonnes are produced annually according to a report published in 2005.[citation needed] Its principal use is as a precursor to 8-hydroxyquinoline, which is a versatile chelating agent and precursor to pesticides. Its 2- and 4-methyl derivatives are precursors to cyanine dyes. Oxidation of quinoline affords quinolinic acid (pyridine-2,3-dicarboxylic acid), a precursor to the herbicide sold under the name "Assert". Quinoline is found in many foods, some of which are tea, alcoholic beverages, cocoa and cocoa products, and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2NCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10635, Q62795, P23977, n.a., P00352, Q9UNA4, Q4R6F8, Q9HAW8, Q9HAW9, P37840, Q06278, Q9Z0U5, H9TB17, P14598, P04792 |
| Iupac Name | quinoline |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT94 |
| Xlogp | 2.0 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H7N |
| Scaffold Graph Node Bond Level | c1ccc2ncccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMWDFEZZVXVKRB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.272 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 1.999 |
| Synonyms | 1-Azanaphthalene, 1-Benzazine, 1-Benzine, 2,3-Benzopyridine, Benzo(b)pyridine, Benzo[b]pyridine, Chinoleine, Chinolin, Chinoline, FEMA 3470, Leucol, Leukol, Quinolin, Quinoline (8CI,9CI), Quinoline [UN2656] [Poison], Quinoline hydrochloride, benzo(b)Pyridine, Quinoline (8ci,9ci), quinoline |
| Substituent Name | Quinoline, Benzenoid, Pyridine, Heteroaromatic compound, Azacycle, Hydrocarbon derivative, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | Quinoline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 129.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 129.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 129.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6597044 |
| Inchi | InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H |
| Smiles | C1=CC=C2C(=C1)C=CC=N2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Quinolines and derivatives |
| Np Classifier Superclass | Anthranilic acid alkaloids |
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