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| CAS No.: | 88844-73-9 |
|---|---|
| Name: | Flestolol Sulfate |
| Molecular Structure: | |
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| Formula: | C15H24FN3O8S |
| Molecular Weight: | 425.4298 |
| Synonyms: | Benzoic acid,2-fluoro-,3-[[2-[(aminocarbonyl)- amino]-1,1-dimethylethyl]amino]-2-hydroxypropyl ester,sulfate (1:1) (salt);o-Fluorobenzoic acid, 3-ester with (+-)-(2-((2,3-dihydroxypropyl)amino)-2-methylpropyl)urea, sulfate (1:1) (salt);Benzoic acid, 2-fluoro-, 3-((2-((aminocarbonyl)amino)-1,1-dimethylethyl)amino)-2-hydroxypropyl ester, (+-)-, sulfate (1:1) (salt);FLESTOLOL SULFATE;[3-[[1-(carbamoylamino)-2-methyl-propan-2-yl]amino]-2-hydroxy-propyl] 2-fluorobenzoate; sulfuric acid; |
| Density: | 1.242g/cm3 |
| Boiling Point: | 491.3 °C at 760 mmHg |
| Flash Point: | 250.9 °C |
| PSA: | 197.65000 |
| LogP: | 2.10350 |
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Specification
The Flestolol sulfate [USAN] is an organic compound with the formula C15H24FN3O8S. The IUPAC name of this chemical is [3-[[1-(Carbamoylamino)-2-methylpropan-2-yl]amino]-2-hydroxypropyl] 2-fluorobenzoate; sulfuric acid. With the CAS registry number 88844-73-9, it is also named as Flestolol sulfate. Besides, its molecular weight is 425.4298.
Physical properties about Flestolol sulfate [USAN] are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.64; (4)ACD/LogD (pH 7.4): 0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 14.89; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 62.32 Å2; (13)Flash Point: 250.9 °C; (14)Enthalpy of Vaporization: 79.83 kJ/mol; (15)Boiling Point: 491.3 °C at 760 mmHg; (16)Vapour Pressure: 1.81E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C15H22FN3O4.H2O4S/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16;1-5(2,3)4/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22);(H2,1,2,3,4)
(2)InChIKey: QLCLNERFMKNCBZ-UHFFFAOYAH
(3)Std. InChI: InChI=1S/C15H22FN3O4.H2O4S/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16;1-5(2,3)4/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22);(H2,1,2,3,4)
(4)Std. InChIKey: QLCLNERFMKNCBZ-UHFFFAOYSA-N