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| CAS No.: | 114-33-0 |
|---|---|
| Name: | N-METHYLNICOTINAMIDE |
| Article Data: | 19 |
| Molecular Structure: | |
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|
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| Formula: | C7H8N2O |
| Molecular Weight: | 136.153 |
| Synonyms: | Nicotinamide,N-methyl- (6CI,7CI,8CI);3-(Methylcarbamoyl)pyridine;3-(N-Methylcarbamoyl)pyridine;N-Methyl-3-pyridinecarboxamide;N-Methylnicotinamide;NSC 66521;Nicotinic acid methylamide;N'-Methylnicotinamide;SR 4415; |
| EINECS: | 204-046-4 |
| Density: | 1.106 g/cm3 |
| Melting Point: | 102-105 °C(lit.) |
| Boiling Point: | 347.7 °C at 760 mmHg |
| Flash Point: | 164.1 °C |
| Appearance: | white to light yellow-beige crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 41.99000 |
| LogP: | 0.83210 |
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| Conditions | Yield |
|---|---|
| In benzene for 12h; Heating; | 90% |
| Conditions | Yield |
|---|---|
| With C54H43ClN3P2Ru(1+)*F6P(1-); caesium carbonate In toluene at 140℃; for 48h; Inert atmosphere; Sealed tube; Green chemistry; | 87% |
| Conditions | Yield |
|---|---|
| With triethylamine at 20℃; for 0.0166667h; | 83% |
| With silica gel; triethylamine; p-toluenesulfonyl chloride at 20℃; for 0.0166667h; | 75% |
- 95091-91-1
N-methoxy-N-methylpyridine-3-carboxamide
- 114-33-0
N-Methylnicotinamide
| Conditions | Yield |
|---|---|
| With N1,N1,N12,N12-tetramethyl-7,8-dihydro-6H-dipyrido[1,2-a:2,1'-c][1,4]diazepine-2,12-diamine In N,N-dimethyl-formamide at 20℃; | 81% |
| With o-phenylenebis(diphenylphosphine); triisobutylaluminum; bis(dibenzylideneacetone)-palladium(0) In hexane at 150℃; for 6h; Schlenk technique; Inert atmosphere; chemoselective reaction; | 79% |
| Conditions | Yield |
|---|---|
| With tris(2-diphenylphosphinoethyl)phosphine; potassium tert-butylate; water; caesium carbonate; cobalt(II) bromide In m-xylene at 150℃; for 60h; Green chemistry; | 81% |
| Conditions | Yield |
|---|---|
| With potassium hexacyanoferrate(III) In aq. phosphate buffer at 20℃; for 2h; pH=7.4; | 68% |
| Conditions | Yield |
|---|---|
| With C54H43ClN3P2Ru(1+)*F6P(1-); caesium carbonate In toluene at 140℃; for 48h; Inert atmosphere; Schlenk technique; Green chemistry; | 53% |
| Conditions | Yield |
|---|---|
| Stage #1: nicotinic acid With 1,1'-carbonyldiimidazole In dichloromethane at 20℃; for 0.333333h; Inert atmosphere; Stage #2: methylamine In dichloromethane; water at 20℃; for 3h; Inert atmosphere; |
- 14104-20-2
silver tetrafluoroborate
- 162379-72-8
dichloro(4,4'-di-tert-butyl-2,2'-bipyridine)palladium(II)
- 114-33-0
N-Methylnicotinamide
| Conditions | Yield |
|---|---|
| In tetrahydrofuran under N2 atm. mixt. (PdCl2(bu2bipy)) and AgBF4 in THF was stirred for 2 h, soln. was filtered and soln. N-methylnicotinamide in THF was added and stirred for 2 h; soln. was concd., Et2O was added, ppt. was filtered, washed with Et2O anddried under vacuo; elem. anal.; | 95% |
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Specification
The 3-Pyridinecarboxamide,N-methyl-, with the CAS registry number 114-33-0, belongs to the product category of Amide. Its molecular formula is C7H8N2O and its IUPAC name is N-methylpyridine-3-carboxamide. Moreover, this chemical is white to light yellow-beige crystalline powder.
Other characteristics of the 3-Pyridinecarboxamide,N-methyl- can be summarised as followings: (1)ACD/LogP: 0.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.76; (8)ACD/KOC (pH 7.4): 23.82; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.2 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 37.96 cm3; (15)Molar Volume: 123 cm3; (16)Polarizability: 15.05×10-24cm3; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.106 g/cm3; (19)Flash Point: 164.1 °C; (20)Enthalpy of Vaporization: 59.2 kJ/mol; (21)Boiling Point: 347.7 °C at 760 mmHg; (22)Vapour Pressure: 5.3E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(NC)c1cccnc1
2.InChI: InChI=1/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
3.InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYAC