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| CAS No.: | 93-60-7 |
|---|---|
| Name: | Methyl nicotinate |
| Article Data: | 131 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H7NO2 |
| Molecular Weight: | 137.138 |
| Synonyms: | 3-(Carbomethoxy)pyridine;m-(Methoxycarbonyl)pyridine;3-Pyridinecarboxylic acid, methyl ester;Methyl 3-pyridinecarboxylate;Methyl-nicotinate;Methylnicotinate;methyl pyridine-3-carboxylate;Nicotinic acid, methyl ester;3-Carbomethoxypyridine;Nicometh;Nicotinic acid methyl ester;Nikomet;3-(Methoxycarbonyl)pyridine;3-Picolinic Acid Methyl Ester; |
| EINECS: | 202-261-8 |
| Density: | 1.137 g/cm3 |
| Melting Point: | 42-44 °C(lit.) |
| Boiling Point: | 209 °C at 760 mmHg |
| Flash Point: | 95.6 °C |
| Solubility: | NEGLIGIBLE |
| Appearance: | white to brownish crystals or crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38-36/38 |
| Safety: | 26-36-37/39 |
| PSA: | 39.19000 |
| LogP: | 0.86820 |
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methyl 3-pyridinecarboxylate
| Conditions | Yield |
|---|---|
| With ammonium formate; palladium on activated charcoal In methanol for 0.0166667h; Ambient temperature; | 98% |
| With sodium hypophosphite; palladium on activated charcoal In acetic acid at 60℃; for 1.5h; | 98% |
| With (4,4′-di-tert-butyl-2,2′-bipyridine)bis[(2-pyridinyl)phenyl]iridium(III) hexafluorophosphate; di-tert-butyl 1,4-dihydro-2,6-dimethyl-3,5-pyridine-dicarboxylate In acetonitrile at 20℃; for 1.5h; Inert atmosphere; Irradiation; chemoselective reaction; | 98% |
| Conditions | Yield |
|---|---|
| With triethylamine at 100℃; for 1.5h; Inert atmosphere; | 98% |
| Conditions | Yield |
|---|---|
| With phosphotungstic acid for 6h; Reflux; | 96% |
| With sulfuric acid at 65℃; for 18h; | 89% |
| With sulfuric acid for 14h; Heating / reflux; | 88% |
| Conditions | Yield |
|---|---|
| With oxygen; potassium carbonate at 60℃; under 750.075 Torr; for 20h; | 95% |
| With iodine; potassium carbonate for 24h; Heating; | 82% |
| With dibromamine-T; potassium carbonate In acetonitrile at 20℃; for 2h; | 78% |
| Conditions | Yield |
|---|---|
| With C57H43IP2Pd; triethylamine at 130℃; under 3750.38 Torr; for 24h; Autoclave; | 94% |
| With tert-Amyl alcohol; sodium hydride; cobalt(II) acetate In tetrahydrofuran at 40℃; under 760 Torr; for 61h; Irradiation; | 70% |
| With sodium methylate; C2H5OOCCH2Co(CO)4 In diethyl ether at 25 - 35℃; | 57% |
| Conditions | Yield |
|---|---|
| With 4-ethyl-1-methyl-4H-[1,2,4]-triazol-1-ium iodide; 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 20℃; for 0.333333h; | 93% |
| With potassium carbonate In water at 20℃; for 2h; | 92% |
| With oxygen at 70℃; under 750.075 Torr; for 16h; | 87% |
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-formamide dimethyl acetal at 25℃; for 2h; | 92% |
| With sulfuric acid at 100℃; for 0.5h; Temperature; Sealed tube; |
| Conditions | Yield |
|---|---|
| magnesium(II) perchlorate In nitromethane at 40℃; for 16h; | 92% |
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol at 20℃; for 8h; | A n/a B n/a C 90% |
| Conditions | Yield |
|---|---|
| microwave irradiation; | 88% |
| In toluene at 110℃; for 24h; | 77% |
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Chemistry
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IUPAC Name: Methyl pyridine-3-carboxylate
Canonical SMILES: COC(=O)C1=CN=CC=C1
InChI: InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
Molecular Weight: 137.13598 [g/mol]
Molecular Formula: C7H7NO2
XLogP3: 0.8
H-Bond Donor: 0
H-Bond Acceptor: 3
solubility: H2O: 0.1 g/mL, clear
Water Solubility: NEGLIGIBLE
Appearance: white to brownish crystals or crystalline powder
Melting Point: 42-44 °C(lit.)
EINECS: 202-261-8
Index of Refraction: 1.511
Molar Refractivity: 36.11 cm3
Molar Volume: 120.5 cm3
Surface Tension: 41.6 dyne/cm
Density: 1.137 g/cm3
Flash Point: 95.6 °C
Enthalpy of Vaporization: 44.53 kJ/mol
Boiling Point: 209 °C at 760 mmHg
Vapour Pressure: 0.208 mmHg at 25 °C
Product Categories of Methyl nicotinate (CAS NO.93-60-7): Heterocyclic Compounds; Pharmaceutical Intermediates
Uses
Methyl nicotinate (CAS NO.93-60-7) is used in the preparation of rubefacient. Nicotinic acid methyl ester(93-60-7) is available for biochemical study.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | subcutaneous | > 1gm/kg (1000mg/kg) | "Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 428, 1948. | |
| mouse | LDLo | parenteral | 2gm/kg (2000mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 691, 1955. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by parenteral route. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: 
Xi
Risk Statements: 36/37/38-36/38
36/37/38: Irritating to eyes, respiratory system and skin
36/38: Irritating to eyes and skin
Safety Statements: 26-36-37/39
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37/39: Wear suitable gloves and eye/face protection
WGK Germany: 3
RTECS: QT1925000
Specification
Methyl nicotinate (CAS NO.93-60-7), its Synonyms are 3-(Carbomethoxy)pyridine ; 3-(Methoxycarbonyl)pyridine ; 3-Pyridinecarboxylic acid, methyl ester ; Methyl 3-pyridinecarboxylate ; Methyl-nicotinate ; Nicometh ; Nicotinic acid, methyl ester ; Nikomet ; m-(Methoxycarbonyl)pyridine .