Ethyl Nicotinate
PubChem CID: 69188
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| Compound Synonyms | Ethyl nicotinate, 614-18-6, ethyl pyridine-3-carboxylate, Ethylnicotinate, 3-Pyridinecarboxylic acid, ethyl ester, Nicotinic acid ethyl ester, Ignicut, Ethyl 3-pyridinecarboxylate, Nicotinic acid, ethyl ester, Mucotherm, Nicaethan, Nikethan, Nikithan, 3-Picolinic acid ethyl ester, Ignocut, 3-Carbethoxypyridine, Ethyl-nicotinate, 3-Pyridinecarboxylic Acid Ethyl Ester, 3-(Ethoxycarbonyl)pyridine, Ethyl nicotinoate, Nicotinic acid,ethyl ester, Ba 2673, UNII-NIJ3H353YH, 123574-71-0, DTXSID9046526, NSC 8872, NSC-8872, Nicotine acid ethyl ester, EINECS 210-370-7, MFCD00006389, Nicotinic acid-ethyl ester, ethyl 3-pyridine carboxylate, NIJ3H353YH, AI3-02579, DTXCID7026526, ETHYL NICOTINATE [MART.], ETHYL NICOTINATE [WHO-DD], NCGC00166056-01, .beta.-Pyridinecarboxylic acid ethyl ester, 3-PYRIDINECARBOXYLIC ACID,ETHYL ESTER, ETHYL NICOTINATE (MART.), CAS-614-18-6, 3Carbethoxypyridine, Mucotherm (TN), 3-carboethoxypyridine, beta-Pyridinecarboxylic acid ethyl ester, 3-ethoxycarbonylpyridine, Ethyl nicotinate, 99%, 3(Ethoxycarbonyl)pyridine, Ethyl 3pyridinecarboxylate, pyridine, 3-ethoxycarbonyl-, SCHEMBL24853, ETHYL NICOTINATE [INCI], CHEMBL2251611, NSC8872, CHEBI:192166, BCP30661, Tox21_112299, Ethyl nicotinate, analytical standard, 3Pyridinecarboxylic acid, ethyl ester, AKOS000119658, betaPyridinecarboxylic acid ethyl ester, pyridine-3-carboxylic acid ethyl ester, Tox21_112299_1, AB00748, CS-W014344, FE01306, FS-3453, NCGC00166056-02, AC-22480, DB-004042, N0085, NS00012438, EN300-20116, D08274, Ethyl 3-pyridinecarboxylate, Nicotinic acid ethyl ester, Q16948611, F0001-1619, Z104476924, 210-370-7, Nicotinic acid ethyl ester pound>>3-carboethoxypyridine pound>>Ethyl 3-pyridinecarboxylate pound>>3-Picolinic acid ethyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CCOC=O)ccccnc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | Ethyl nicotinate, also known as nicotine acid ethyl ester or mucotherm, is a member of the class of compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Ethyl nicotinate is soluble (in water) and a strong basic compound (based on its pKa). Ethyl nicotinate can be found in sweet orange, which makes ethyl nicotinate a potential biomarker for the consumption of this food product. Ethyl nicotinate exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl pyridine-3-carboxylate |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H9NO2 |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | XBLVHTDFJBKJLG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | &beta, -Pyridinecarboxylic acid ethyl ester, 3-(Ethoxycarbonyl)pyridine, 3-Carbethoxypyridine, 3-Pyridinecarboxylic acid, ethyl ester, beta-Pyridinecarboxylic acid ethyl ester, Ethyl 3-pyridinecarboxylate, Ethyl nicotinate, Ethylnicotinate, Nicotinic acid ethyl ester, Picolinic acid ethyl ester, Nicotine acid ethyl ester, Mucotherm, Ethyl nicotinic acid, Ethyl pyridine-3-carboxylate, 3-Carboethoxypyridine, Ethyl-nicotinate, Nicotinic acid, ethyl ester, ethyl nicotinate |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC, cnc |
| Compound Name | Ethyl Nicotinate |
| Kingdom | Organic compounds |
| Exact Mass | 151.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 151.16 |
| 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/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3 |
| Smiles | CCOC(=O)C1=CN=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyridinecarboxylic acids |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Catechu (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116 - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554 - 6. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19444522 - 7. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 8. Outgoing r'ship
FOUND_INto/from Senegalia Catechu (Plant) Rel Props:Reference: