Methyl Nicotinate
PubChem CID: 7151
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| Compound Synonyms | METHYL NICOTINATE, 93-60-7, methyl pyridine-3-carboxylate, Nikomet, Methylnicotinate, Nicotinic acid methyl ester, Methyl-nicotinate, Nicometh, Methyl 3-pyridinecarboxylate, 3-(Methoxycarbonyl)pyridine, 3-Pyridinecarboxylic acid, methyl ester, Heat spray, Nicotinic acid, methyl ester, 3-(Carbomethoxy)pyridine, 3-Picolinic acid methyl ester, m-(Methoxycarbonyl)pyridine, FEMA No. 3709, 3PyrCOOMe, Methyl nicotinate [USAN], Heat spray (TN), NSC 13126, UNII-7B1AVU9DJN, 7B1AVU9DJN, Methyl nicotinate (USAN), EINECS 202-261-8, NSC-13126, 3-Pyridinecarboxylic acid methyl ester, BRN 0113951, 3-Carbomethoxypyridine, DTXSID7044471, AI3-19241, MFCD00006388, Methyl ester of pyridine-3-carboxylic acid, METHYL NICOTINATE [MI], DTXCID5024471, METHYL NICOTINATE [FHFI], FEMA 3709, METHYL NICOTINATE [VANDF], METHYL NICOTINATE [MART.], METHYL NICOTINATE [WHO-DD], 5-22-02-00059 (Beilstein Handbook Reference), METHYL NICOTINATE [EP MONOGRAPH], NCGC00159479-02, WLN: T6NJ CVO1, pyridine, 3-methoxycarbonyl-, METHYL NICOTINATE (MART.), CAS-93-60-7, METHYL NICOTINATE (EP MONOGRAPH), Vitathone, methyl nicotinoate, nicotinato de metila, nicotinato de metilo, nicotinato di metile, nicotinate de methyle, Methyl nicotinic acid, Methyl nicotinate, 99%, methylpyridine-3-carboxylate, Methyl nicotinate (Standard), SCHEMBL24566, CHEMBL379845, METHYL NICOTINATE [INCI], HY-B1695R, CHEBI:134761, Methyl nicotinate, >=99%, FG, HMS1775A18, CS-D1355, HY-B1695, NSC13126, Tox21_111702, Tox21_302038, NSC403799, s6231, STK803258, Methyl nicotinate, analytical standard, AKOS000119439, Tox21_111702_1, DB13882, FM31605, GS-3032, NSC-403799, pyridine-3-carboxylic acid methyl ester, NCGC00159479-03, NCGC00159479-05, NCGC00255708-01, AC-22482, DB-031973, N0086, NS00013858, EN300-17782, Methyl nicotinate Methyl 3-pyridinecarboxylate, Methyl nicotinate, puriss., >=99.0% (GC), D04991, D87532, SBI-0653919.0001, AC-907/25014170, SR-01000944497, Q3341206, SR-01000944497-1, BRD-K10132944-001-01-1, BRD-K10132944-001-02-9, METHYL NICOTINATE, METHYL 3-PYRIDINECARBOXYLATE, Z57036282, F0001-2240, Methyl nicotinate, European Pharmacopoeia (EP) Reference Standard, Methyl Nicotinate, Pharmaceutical Secondary Standard, Certified Reference Material, 202-261-8 |
|---|---|
| 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 | COC=O)ccccnc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | Methyl nicotinate is a flavouring ingredient. It is found in guava, papaya, strawberry, soursop (Annona muricata), beer, grape brandy, coffee, roasted filbert, roasted peanut and Bourbon vanilla. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, Q92830, Q96KQ7, Q13951, P11473, n.a., P0DTD1 |
| Iupac Name | methyl pyridine-3-carboxylate |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyridinecarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H7NO2 |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | YNBADRVTZLEFNH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 3-(Carbomethoxy)pyridine, 3-(Methoxycarbonyl)pyridine, 3-Carbomethoxypyridine, 3-Pyridinecarboxylic acid, methyl ester, 3PyrCOOMe, FEMA 3709, Heat spray, m-(Methoxycarbonyl)pyridine, Methyl 3-pyridinecarboxylate, Methyl ester OF pyridine-3-carboxylic acid, Methyl nicotinate, Methyl-nicotinate, Nicometh, Nicotinic acid methyl ester, Nicotinic acid, methyl ester, Nikomet, Methyl nicotinic acid, Methylnicotinate, methyl nicotinate |
| Substituent Name | Pyridine carboxylic acid, Heteroaromatic compound, Methyl ester, Carboxylic acid ester, Azacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC, cnc |
| Compound Name | Methyl Nicotinate |
| Kingdom | Organic compounds |
| Exact Mass | 137.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 137.048 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 137.14 |
| 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/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 |
| Smiles | COC(=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 Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698410 - 2. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 5. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493