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4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
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Name

4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid

 EINECS 629-968-8
CAS No. 641569-94-0 Density 1.336 g/cm3
PSA 88.00000 LogP 3.36180
Solubility N/A Melting Point N/A
Formula C17H14N4O2 Boiling Point 587.927 °C at 760 mmHg
Molecular Weight 306.324 Flash Point 309.367 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 641569-94-0 (4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid) Hazard Symbols N/A
Synonyms

4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino] benzoic acid;4-methyl-3-[[4-(3-pyridyl)-2-pyrimidinyl]amino]benzoic acid;Benzoic acid,4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino];4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinylJaminoJbenzoicacid;4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoic acid;4-methyl-3-(4-(pyridine-3-yl)pyrimidin-2-ylamino)benzoic acid;3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)-4-methylbenzoic acid;BEN740;

Article Data 16

4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid Synthetic route

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzonitrile

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Conditions
ConditionsYield
With water; sodium hydroxide In ethanol at 100℃; for 5h;92%

4-methyl-3-[[4-(3-pyridyl)-2-pyrimidinyl]amino]benzoic acid ethyl ester

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Conditions
ConditionsYield
With sodium hydroxide In ethanol; water at 45℃; for 2h;90%
With sodium hydroxide In ethanol; water at 45 - 50℃; for 4h;87%
Stage #1: 4-methyl-3-[[4-(3-pyridyl)-2-pyrimidinyl]amino]benzoic acid ethyl ester With sodium hydroxide In ethanol; water at 45℃; for 2.5h;
Stage #2: With hydrogenchloride In ethanol; water for 1.5h;
Stage #1: 4-methyl-3-[[4-(3-pyridyl)-2-pyrimidinyl]amino]benzoic acid ethyl ester With sodium hydroxide In methanol; dichloromethane at 20℃;
Stage #2: With water
With ethanol; water; sodium hydroxide at 45 - 50℃;

butyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Conditions
ConditionsYield
With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 12h;90%
1207534-99-3

N-(2-methyl-5-nitrophenyl)guanidinium hydrochloride

55314-16-4, 75415-01-9, 123367-26-0

3-(N,N-dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Conditions
ConditionsYield
Stage #1: N-(2-methyl-5-nitrophenyl)guanidinium hydrochloride; 3-(N,N-dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one With potassium carbonate In propan-1-ol for 24h; Reflux;
Stage #2: With sodium hydroxide In propan-1-ol
Stage #3: With hydrogenchloride In propan-1-ol		87%
917392-54-2

methyl 4-methyl-3 -[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Conditions
ConditionsYield
With water; lithium hydroxide In methanol at 20℃; for 8h;60%
Stage #1: methyl 4-methyl-3 -[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate With sodium hydroxide; water; butan-1-ol for 0.5h; Heating / reflux;
Stage #2: With hydrogenchloride; water; butan-1-ol
Stage #1: methyl 4-methyl-3 -[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate With sodium hydroxide; water; butan-1-ol for 0.5h; Heating / reflux;
Stage #2: With hydrogenchloride; water In butan-1-ol at 20℃;
Stage #1: methyl 4-methyl-3 -[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate With sodium hydroxide; water In butan-1-ol for 0.5h; Heating / reflux;
Stage #2: With hydrogenchloride In water; butan-1-ol at 20℃;
With water; potassium hydroxide at 60℃; Reagent/catalyst;5.63 g
1025716-98-6

3-guanidino-4-methylbenzoic acid methyl ester

55314-16-4, 75415-01-9, 123367-26-0

3-(N,N-dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one

A

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

B

917392-54-2

methyl 4-methyl-3 -[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate

Conditions
ConditionsYield
Stage #1: 3-guanidino-4-methylbenzoic acid methyl ester; 3-(N,N-dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one With sodium hydroxide; ethanol for 16h; Heating / reflux;
Stage #2: With hydrogenchloride; water pH=~ 3 - 4;
2458-12-0

3-amino-p-toluic acid

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: sulfuric acid / 12 h / Reflux; Inert atmosphere
2: hydrogenchloride / ethanol; water / 15 h / Reflux
3: ammonium nitrate / 0.5 h / 0 °C
4: sodium hydroxide / butan-1-ol / 72 h / Reflux; Inert atmosphere
5: sodium hydroxide / ethanol; water / 4 h / 45 - 50 °C
View Scheme
41191-92-8

3-amino-4-methylbenzoic acid ethyl ester

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: hydrogenchloride / ethanol; water / 15 h / Reflux
2: ammonium nitrate / 0.5 h / 0 °C
3: sodium hydroxide / butan-1-ol / 72 h / Reflux; Inert atmosphere
4: sodium hydroxide / ethanol; water / 4 h / 45 - 50 °C
View Scheme
Multi-step reaction with 3 steps
1.1: hydrogenchloride / ethanol; water
1.2: 1.5 h / 70 °C
2.1: potassium carbonate / propan-1-ol / 24 h / Reflux
3.1: sodium hydroxide / dichloromethane; methanol / 20 °C
View Scheme
Multi-step reaction with 3 steps
1.1: hydrogenchloride / toluene; ethanol; water / Reflux
1.2: 1 h / 5 - 10 °C
2.1: sodium hydroxide / iso-butanol / Reflux
3.1: sodium hydroxide; water; ethanol / 45 - 50 °C
View Scheme
641569-96-2

3-guanidino-4-methylbenzoic acid ethyl ester nitrate

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium hydroxide / butan-1-ol / 72 h / Reflux; Inert atmosphere
2: sodium hydroxide / ethanol; water / 4 h / 45 - 50 °C
View Scheme
641569-95-1

C11H15N3O2

641569-94-0

4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: ammonium nitrate / 0.5 h / 0 °C
2: sodium hydroxide / butan-1-ol / 72 h / Reflux; Inert atmosphere
3: sodium hydroxide / ethanol; water / 4 h / 45 - 50 °C
View Scheme

4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid Chemical Properties

Molecular Structure of 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid (CAS NO.641569-94-0):
Product Name: 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
Molecular Formula: C17H14N4O2
Molecular Weight: 306.32 g/mol
Canonical SMILES: O=C(O)c1cc(c(cc1)C)Nc2nc(ccn2)c3cccnc3
InChI: InChI=1/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21)
Mol File: 641569-94-0.mol
Nominal Mass: 306
Average Mass: 306.3187
Monoisotopic Mass: 306.111676
H bond acceptors: 6
H bond donors: 2
Freely Rotating Bonds: 3
Polar Surface Area: 88
Index of Refraction: 1.676
Molar Refractivity: 86.248 cm3
Molar Volume: 229.235 cm3
Polarizability: 34.191×10-24cm3
Surface Tension: 67.142 dyne/cm
Density: 1.336 g/cm3
Flash Point: 309.367 °C
Enthalpy of Vaporization: 92.317 kJ/mol
Boiling Point: 587.927 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25 °C

4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid Specification

 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid (CAS NO.641569-94-0), its Synonyms are 4-Methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoic acid ; 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]- .

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