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| CAS No.: | 103416-59-7 |
|---|---|
| Name: | Acetamide,2-[2-fluoro-4-(1,4,5,6-tetrahydro-6-oxo-3-pyridazinyl)phenoxy]-N-[2-(4-morpholinyl)ethyl]- |
| Molecular Structure: | |
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| Formula: | C18H23 F N4 O4 |
| Molecular Weight: | 382.91 |
| Density: | g/cm3 |
| Boiling Point: | 533.5°Cat760mmHg |
| Flash Point: | 276.5°C |
| Safety: | Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of F−, NOx, and HCl. |
| PSA: | 92.26000 |
| LogP: | 0.36020 |
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Chemistry
Molecular Formula: C18H24ClFN4O2
Molecular Weight: 382.860163 g/mol
The Molecular Structure of Acetamide, 2-(diethylamino)-N-(1,3-dimethyl-4-(o-fluorobenzoyl)-5-pyrazolyl)-, monohydrochloride (CAS NO.103416-59-7):
IUPAC: diethyl-[2-[[4-(2-fluorobenzoyl)-2,5-dimethylpyrazol-3-yl]amino]-2-oxoethyl]azanium chloride
Classification: Mutation data;Tumor data
Nominal Mass: 382 Da
Average Mass: 382.8602 Da
Monoisotopic Mass: 382.157182 Da
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -0.9
ACD/LogD (pH 7.4): 0.8
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 5.5): 1
ACD/KOC (pH 7.4): 29.5
Polar Surface Area: 55.2 Å2
Flash Point: 276.5 °C
Enthalpy of Vaporization: 80.95 kJ/mol
Boiling Point: 533.5 °C at 760 mmHg
Vapour Pressure: 1.84E-11 mmHg at 25°C
InChI: InChI=1/C18H23FN4O2.ClH/c1-5-23(6-2)11-15(24)20-18-16(12(3)21-22(18)4)17(25)13-9-7-8-10-14(13)19;/h7-10H,5-6,11H2,1-4H3,(H,20,24);1H
Smiles: c1(c(n(C)nc1C)NC(C[NH+](CC)CC)=O)C(c1c(cccc1)F)=O.[ClH-]
Toxicity Data With Reference
| 1. | mma-sat 1 µmol/plate | CRNGDP Carcinogenesis. 7 (1986),2019. |
Safety Profile
Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of F−, NOx, and HCl.
Specification
Acetamide, 2-(diethylamino)-N-(1,3-dimethyl-4-(o-fluorobenzoyl)-5-pyrazolyl)-, monohydrochloride (CAS NO.103416-59-7) is also called as 2-(Diethylamino)-N-(1,3-dimethyl-4-(o-fluorobenzoyl)-5-pyrazolyl)acetamide hydrochloride ; 2-(Diethylamino)-N-(4-(2-fluorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl)acetamide hydrochloride ; PD 109394 .