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| CAS No.: | 36725-28-7 |
|---|---|
| Name: | 6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone |
| Molecular Structure: | |
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| Formula: | C11H13N3O |
| Molecular Weight: | 203.244 |
| Synonyms: | 6-(4'-Aminophenyl)-4,5-dihydro-5-methylpyridazin-3-one; |
| Density: | 1.3 g/cm3 |
| Melting Point: | 194.0 to 198.0 °C |
| PSA: | 71.77000 |
| LogP: | 1.90870 |
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- 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With hydrogenchloride for 1.25h; Heating; | 76% |
- 36725-28-7
6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 |
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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