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CAS No.: | 16705-12-7 |
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Name: | 3,6-Pyridazinedione, 1,2-dihydro-1-(3-oxobutyl)- |
Molecular Structure: | |
Formula: | C8H10N2O3 |
Molecular Weight: | 182.179 |
Synonyms: | 3(2H)-Pyridazinone,6-hydroxy-2-(3-oxobutyl)- (6CI,8CI); |
Density: | 1.234 g/cm3 |
Melting Point: | 148.5-149 °C(Solv: acetone (67-64-1)) |
PSA: | 71.93000 |
LogP: | -0.48430 |
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The 3, 6-Pyridazinedione, 1, 2-dihydro-1-(3-oxobutyl)-, with the CAS registry number 16705-12-7, is also known as 3(2H)-Pyridazinone, 6-hydroxy-2-(3-oxobutyl)- (6CI, 8CI). This chemical's molecular formula is C8H10N2O3 and molecular weight is 182.18. What's more, its systematic name is 1-(3-Oxobutyl)-1, 2-dihydropyridazine-3, 6-dione.
Physical properties about 3, 6-Pyridazinedione, 1, 2-dihydro-1-(3-oxobutyl)- are: (1)ACD/LogP: -1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.21; (4)ACD/LogD (pH 7.4): -1.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.21; (8)ACD/KOC (pH 7.4): 5.17; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.69 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 43.84 cm3; (15)Molar Volume: 147.5 cm3; (16)Polarizability: 17.38×10-24 cm3; (17)Surface Tension: 43.3 dyne/cm; (18)Density: 1.234 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1\C=C/C(=O)N(N1)CCC(=O)C
(2) InChI: InChI=1/C8H10N2O3/c1-6(11)4-5-10-8(13)3-2-7(12)9-10/h2-3H,4-5H2,1H3,(H,9,12)
(3) InChIKey: XSZIAVBBNVOJRF-UHFFFAOYAJ