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| CAS No.: | 3719-45-7 |
|---|---|
| Name: | 1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid |
| Article Data: | 27 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H7NO3 |
| Molecular Weight: | 153.137 |
| Synonyms: | Nudifloric acid;Nicotinicacid, 1,6-dihydro-1-methyl-6-oxo- (6CI,7CI,8CI);1-Methyl-6-pyridone-3-carboxylic acid;1-Methylpyridin-2-one-5-carboxylic acid; |
| Density: | 1.382 g/cm3 |
| Melting Point: | 240-245°C |
| Boiling Point: | 329.6 °C at 760 mmHg |
| Flash Point: | 153.2 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37 |
| PSA: | 59.30000 |
| LogP: | 0.08350 |
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methyl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In tetrahydrofuran at 35℃; for 3h; | 99% |
| With water; sodium hydroxide In tetrahydrofuran at 20℃; for 3h; | 80% |
| With water; sodium hydroxide In tetrahydrofuran at 20℃; | 80% |
- 77837-12-8
1,6-dihydro-6-imino-1-methyl-3-pyridinecarboxamide
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide for 4h; Heating; | 90% |
- 5006-66-6
6-hydroxy-3-pyridinecarboxylic acid
- 74-88-4
methyl iodide
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: 6-hydroxy-3-pyridinecarboxylic acid With sodium hydride In methanol at 20 - 60℃; for 0.583333h; Inert atmosphere; Stage #2: methyl iodide In methanol at 60℃; Stage #3: With hydrogenchloride; sodium hydroxide In methanol; water at 60℃; | 69% |
| With potassium hydroxide In methanol; water for 12h; Reflux; Inert atmosphere; | 63% |
| With alkali | |
| With sodium methylate for 3h; Heating; |
- 13441-42-4
1-methylpyridinium-3-carb(ox)aldehyde
A
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
B
- 98279-50-6
1-methyl-6-oxo-1,6-dihydropyridine-3-carbaldehyde
| Conditions | Yield |
|---|---|
| With sodium hydroxide; potassium hexacyanoferrate(III) | A n/a B 30% |
A
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
B
- 98279-50-6
1-methyl-6-oxo-1,6-dihydropyridine-3-carbaldehyde
| Conditions | Yield |
|---|---|
| With sodium hydroxide; potassium hexacyanoferrate(III) for 2h; | A 3% B 1.3% C 3.9% D 22% |
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; potassium hexacyanoferrate(III) | 10% |
- 59-67-6
nicotinic acid
- 67-56-1
methanol
- 77-78-1
dimethyl sulfate
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
| Conditions | Yield |
|---|---|
| Behandeln des Reaktionsprodukts mit K3 und wss. NaOH; |
- 5006-66-6
6-hydroxy-3-pyridinecarboxylic acid
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide durch Eindampfen und Erhitzen des Produkts mit Methyljodid und Methanol auf 100grad bis 110grad; | |
| Multi-step reaction with 3 steps 1: sulfuric acid / 3 h / 65 - 70 °C 2: potassium carbonate / N,N-dimethyl-formamide / 72 h / 95 °C 3: sodium hydroxide; water / tetrahydrofuran / 3 h / 35 °C View Scheme |
- 5326-23-8
6-Chloro-3-pyridinecarboxylic acid
- 77-78-1
dimethyl sulfate
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
| Conditions | Yield |
|---|---|
| Erhitzen des Reaktionsgemisches mit wss. NaOH; |
- 1126-42-7
5-acetyl-1,2-dihydro-1-methyl-2(1H)-pyridone
- 3719-45-7
1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hypobromide |
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Specification
The 3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-, with the CAS registry number 3719-45-7, has the systematic name and IUPAC name of 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid. And the molecular formula of the chemical is C7H7NO3.
The characteristics of 3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo- are as followings: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.51; (4)ACD/LogD (pH 7.4): -3.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 36.77 cm3; (15)Molar Volume: 110.8 cm3; (16)Polarizability: 14.57×10-24cm3; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.381 g/cm3; (19)Flash Point: 153.2 °C; (20)Enthalpy of Vaporization: 62.89 kJ/mol; (21)Boiling Point: 329.6 °C at 760 mmHg; (22)Vapour Pressure: 3.44E-05 mmHg at 25°C.
Uses of 3-Pyridinecarboxylicacid, 1,6-dihydro-1-methyl-6-oxo-: It can be used to produce 1,6-dihydro-6-imino-1-methyl-3-pyridinecarboxamide. This reaction will need reagent aq. KOH. The reaction time is 4 hours with heating, and the yield is about 90%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1/C=C\C(\C(=O)O)=C/N1C
(2)InChI: InChI=1/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)
(3)InChIKey: RGZCKPXTNJAWMR-UHFFFAOYAD