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| CAS No.: | 85723-21-3 |
|---|---|
| Name: | but-2-enedioic acid: N-[4-(2-fluorobenzoyl)-2,5-dimethyl-pyrazol-3-yl] -2-[3-(2-methyl-1-piperidyl)propylamino]acetamide |
| Molecular Structure: | |
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| Formula: | C23H32FN5O2 |
| Molecular Weight: | 429.60 |
| Density: | g/cm3 |
| Boiling Point: | 628.4°Cat760mmHg |
| Flash Point: | 333.8°C |
| Safety: | Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 153.86000 |
| LogP: | 3.00480 |
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Chemistry
Molecular Formula: C31H40FN5O10
Molecular Weight: 661.675203 g/mol
The Molecular Structure of Acetamide, N-(4-(2-fluorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl)-2-((3-(2-methyl-1-piperidinyl)propyl)amino)-, (Z)-2-butenedioate (1:2) (CAS NO.85723-21-3):
Classification: Tumor data
Nominal Mass: 661 Da
Average Mass: 661.6752 Da
Monoisotopic Mass: 661.275921 Da
Flash Point: 333.8 °C
Enthalpy of Vaporization: 92.98 kJ/mol
Boiling Point: 628.4 °C at 760 mmHg
Vapour Pressure: 1.06E-15 mmHg at 25°C
IUPAC: (E)-but-2-enedioic acid; N-[4-(2-fluorobenzoyl)-2,5-dimethylpyrazol-3-yl]-2-[3-(2-methylpiperidin-1-yl)propylamino]acetamide
InChI: InChI=1/C23H32FN5O2.2C4H4O4/c1-16-9-6-7-13-29(16)14-8-12-25-15-20(30)26-23-21(17(2)27-28(23)3)22(31)18-10-4-5-11-19(18)24;2*5-3(6)1-2-4(7)8/h4-5,10-11,16,25H,6-9,12-15H2,1-3H3,(H,26,30);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
Smiles: C(\C=C\C(O)=O)(=O)O.C(CNCCC[N@@]1[C@@H](CCCC1)C)(=O)Nc1c(c(nn1C)C)C(c1c(cccc1)F)=O.C(\C=C\C(=O)O)(=O)O
Safety Profile
Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of NOx.