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CAS No.: | 101328-85-2 |
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Name: | (R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C11H13N3O |
Molecular Weight: | 203.244 |
Synonyms: | 3(2H)-Pyridazinone,6-(4-aminophenyl)-4,5-dihydro-5-methyl-, (R)-;OR 1855;(R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone; |
Density: | 1.309 g/cm3 |
Melting Point: | 206-208 °C |
Appearance: | Pale yellow solid |
PSA: | 67.48000 |
LogP: | 1.47450 |
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The IUPAC name of 3(2H)-Pyridazinone,6-(4-aminophenyl)-4,5-dihydro-5-methyl-, (5R)- is (4R)-3-(4-aminophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one. With the CAS registry number 101328-85-2, it is also named as 6-(4-Amino-phenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one. The product's categories are Intermediate of Levosimendan; Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. Besides, it is pale yellow solid that is used as a metabolite of levosimendan and pharmaceutical intermediate. In addition, its molecular formula is C11H13N3O and its molecular weight is 203.24.
The other characteristics of 3(2H)-Pyridazinone,6-(4-aminophenyl)-4,5-dihydro-5-methyl-, (5R)- can be summarized as: (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 9; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 67.48 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 56.829 cm3; (15)Molar Volume: 155.265 cm3; (16)Polarizability: 22.529×10-24cm3; (17)Surface Tension: 50.695 dyne/cm; (18)Density: 1.309 g/cm3; (19)Melting Point: 206-208 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2N/N=C(/c1ccc(N)cc1)[C@H](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)/t7-/m1/s1
(3)InChIKey: GDMRFHZLKNYRRO-SSDOTTSWBK
(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)/t7-/m1/s1
(5)Std. InChIKey: GDMRFHZLKNYRRO-SSDOTTSWSA-N