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1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

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Name

1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

EINECS N/A
CAS No. 3719-45-7 Density 1.382 g/cm3
PSA 59.30000 LogP 0.08350
Solubility N/A Melting Point 240-245°C
Formula C7H7NO3 Boiling Point 329.6 °C at 760 mmHg
Molecular Weight 153.137 Flash Point 153.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 3719-45-7 (1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid) Hazard Symbols IrritantXi
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;

Article Data 27

1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid Synthetic route

6375-89-9

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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With sodium hydroxide; potassium hexacyanoferrate(III)A n/a
B 30%

3-(Carboxymethyl)-1-methylpyridiniumiodid

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

C

2-(1-methyl-6-oxo-1,6-d ihydropyridin-3-yl)acetic acid

D

1,2-Dihydro-1-methyl-2-oxo-3-pyridinessigsaeure

Conditions
ConditionsYield
With sodium hydroxide; potassium hexacyanoferrate(III) for 2h;A 3%
B 1.3%
C 3.9%
D 22%

3-(Carboxymethyl)-1-methylpyridiniumiodid

3719-45-7

1-methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With sodium hypobromide

1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid 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

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