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6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone
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Name

6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

 EINECS N/A
CAS No. 36725-28-7 Density 1.3 g/cm3
PSA 71.77000 LogP 1.90870
Solubility N/A Melting Point 194.0 to 198.0 °C
Formula C11H13N3O Boiling Point N/A
Molecular Weight 203.244 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 36725-28-7 (6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone) Hazard Symbols N/A
Synonyms

6-(4'-Aminophenyl)-4,5-dihydro-5-methylpyridazin-3-one;

Article Data 16

6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone Synthetic route

120757-13-3

4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid hydrochloride

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
With hydrazine hydrate In ethanol for 3h; Heating;98.4%
With hydrazine hydrate In water for 1.5h; Heating;87%
With hydrazine hydrate at 80℃; for 18h;65%
36725-27-6

SKF 93741

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
With hydrogenchloride for 1.25h; Heating;76%

(3S)-4-(4-aminophenyl)-3-methyl-4-oxobutanoic acid

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
With hydrazine hydrate In propan-1-ol at 20 - 100℃; for 4h;49%
5473-15-4

4-(4-acetamidophenyl)-4-oxobutanoic acid

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 62 percent / H2O / 1) room temperature, overnight, 2) steam bath, 2 h
2: conc. H2SO4 / 1 h / Heating
3: pyridine
4: H2 / Raney Nickel / methanol / 0.33 h / 1034.3 Torr
5: 90 percent / hydrazine hydrate / ethanol; H2O / 2 h / Heating
6: 76 percent / 1 M aq. HCl / 1.25 h / Heating
View Scheme
81112-08-5

N-[4-(2-chloro-1-oxopropyl)phenyl]acetamide

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1) NaH / 1) DMF, room temperature, overnight, 2) DMF, 110 deg C, 3 h
2: 1.) HCl/EtOH, 2.) 6N aq. HCl / 2 h / Heating; 1.) reflux, 2 h, 2.) reflux, 2 h
3: 87 percent / hydrazine hydrate / H2O / 1.5 h / Heating
View Scheme
120757-16-6

3-(4-Acetylamino-benzoyl)-but-3-enoic acid methyl ester

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: H2 / Raney Nickel / methanol / 0.33 h / 1034.3 Torr
2: 90 percent / hydrazine hydrate / ethanol; H2O / 2 h / Heating
3: 76 percent / 1 M aq. HCl / 1.25 h / Heating
View Scheme
120757-17-7

methyl 3-(4-acetaminobenzoyl)butyrate

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 90 percent / hydrazine hydrate / ethanol; H2O / 2 h / Heating
2: 76 percent / 1 M aq. HCl / 1.25 h / Heating
View Scheme
120757-15-5

4-(4-Amino-phenyl)-4-oxo-3-piperidin-1-ylmethyl-butyric acid methyl ester

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: pyridine
2: H2 / Raney Nickel / methanol / 0.33 h / 1034.3 Torr
3: 90 percent / hydrazine hydrate / ethanol; H2O / 2 h / Heating
4: 76 percent / 1 M aq. HCl / 1.25 h / Heating
View Scheme
81937-39-5

2-ethoxycarbonyl-3-(4-acetamidobenzoyl)butyric acid ethyl ester

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1.) HCl/EtOH, 2.) 6N aq. HCl / 2 h / Heating; 1.) reflux, 2 h, 2.) reflux, 2 h
2: 87 percent / hydrazine hydrate / H2O / 1.5 h / Heating
View Scheme
Stage #1: 2-ethoxycarbonyl-3-(4-acetamidobenzoyl)butyric acid ethyl ester With sodium hydroxide In water for 4h;
Stage #2: With hydrogenchloride In water at 100℃; for 3h; pH=1; Further stages;		1.8 g
120757-14-4

3-(4-acetamidobenzoyl)-4-(N-piperidinyl)butanoic acid

36725-28-7

6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: conc. H2SO4 / 1 h / Heating
2: pyridine
3: H2 / Raney Nickel / methanol / 0.33 h / 1034.3 Torr
4: 90 percent / hydrazine hydrate / ethanol; H2O / 2 h / Heating
5: 76 percent / 1 M aq. HCl / 1.25 h / Heating
View Scheme

6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone Specification

The IUPAC name of 6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone is 3-(4-aminophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one. With the CAS registry number 36725-28-7, it is also named as 3(2H)-Pyridazinone, 6-(4-aminophenyl)-4,5-dihydro-5-methyl-. The product's category is intermediate of levosimendan. In addition, its molecular formula is C11H13N3O and molecular weight is 203.24.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.75; (4)ACD/LogD (pH 7.4): -0.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.28; (8)ACD/KOC (pH 7.4): 9.33; (9)H bond acceptors: 4; (10)H bond donors: 3; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.91 Å2; (13)Index of Refraction: 1.652; (14) Molar Refractivity: 56.82 cm3; (15)Molar Volume: 155.2 cm3; (16)Polarizability: 22.52×10-24cm3; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.3 g/cm3.

Preparation of 6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone: this chemical can be prepared by 3-(4-Aminobenzoyl)butanoic acid hydrochloride.



This reaction needs Hydrazine hydrate and H2O by heating. The reaction time is 1.5 hours. The yield is 87 %.

Uses of 6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone: it can react with 3-Bromo-propionyl chloride to get 6-[4-(3-Bromopropionamido)phenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone.



This reaction needs Acetonitrile by heating for 3 hours. The yield is 99 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C2N/N=C(/c1ccc(N)cc1)C(C)C2
(2)InChI:InChI=1/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)
(3)InChIKey:GDMRFHZLKNYRRO-UHFFFAOYAA
(4)Std. InChI:InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)
(5)Std. InChIKey:GDMRFHZLKNYRRO-UHFFFAOYSA-N

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