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| Name |
5-(3,3-Dimethyl-1-butyn-1-yl)-3-[(cis-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-2-thiophenecarboxylic acid |
EINECS | N/A |
| CAS No. | 1026785-59-0 | Density | 1.22 g/cm3 |
| PSA | 106.08000 | LogP | 5.30670 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C25H35NO4S | Boiling Point | 640.512 °C at 760 mmHg |
| Molecular Weight | 445.61 | Flash Point | 341.17 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
VX-222 |
5-(3,3-Dimethyl-1-butyn-1-yl)-3-[(cis-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-2-thiophenecarboxylic acid Specification
The VX-222 is an organic compound with the formula C25H35NO4S. With the CAS registry number 1026785-59-0, the systematic name of this chemical is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
Physical properties about VX-222 are: (1)ACD/LogP: 4.75; (2)ACD/LogD (pH 5.5): 2.961; (3)ACD/LogD (pH 7.4): 1.708; (4)ACD/BCF (pH 5.5): 38.966; (5)ACD/BCF (pH 7.4): 2.176; (6)ACD/KOC (pH 5.5): 148.447; (7)ACD/KOC (pH 7.4): 8.291; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 106.08 Å2; (12)Index of Refraction: 1.589; (13)Molar Refractivity: 123.153 cm3; (14)Molar Volume: 365.349 cm3; (15)Polarizability: 48.822×10-24cm3; (16)Surface Tension: 56.924 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 341.17 °C; (19)Enthalpy of Vaporization: 99.383 kJ/mol; (20)Boiling Point: 640.512 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]2CC[C@H](CC2)O)c3c(sc(c3)C#CC(C)(C)C)C(=O)O
(2)InChI: InChI=1/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19+
(3)InChIKey: WPMJNLCLKAKMLA-UGLKCIBTBH
(4)Std. InChI: InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19+
(5)Std. InChIKey: WPMJNLCLKAKMLA-UGLKCIBTSA-N
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