-
Name
Apricoxib
- EINECS
- CAS No. 197904-84-0
- Density 1.249 g/cm3
- Solubility
- Melting Point
- Formula C19H20N2O3S
- Boiling Point 555.289 °C at 760 mmHg
- Molecular Weight 356.445
- Flash Point 289.628 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2-(4-Ethoxyphenyl)-4-methyl 1-(4-sulfamoylphenyl)-1H-pyrrole;4-(2-(4-Ethoxyphenyl)-4-methyl-1H-pyrrol-1-yl)benzenesulfonamide;CS-706;R-109339;TG01;UNII-5X5HB3VZ3Z;Benzenesulfonamide, 4-(2-(4-ethoxyphenyl)-4-methyl-1H-pyrrol-1-yl)-;
- PSA 82.70000
- LogP 5.27990
Apricoxib Specification
The Apricoxib, with CAS registry number 197904-84-0, has the systematic name of 4-[2-(4-ethoxyphenyl)-4-methyl-1H-pyrrol-1-yl]benzenesulfonamide. Its molecular weight is 356.4387. And the chemical formula of this chemical is C19H20N2O3S.
Physical properties of Apricoxib: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 418; (6)ACD/BCF (pH 7.4): 416; (7)ACD/KOC (pH 5.5): 2618; (8)ACD/KOC (pH 7.4): 2607; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 82.7 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 99.106 cm3; (15)Molar Volume: 285.488 cm3; (16)Polarizability: 39.289×10-24cm3; (17)Surface Tension: 47.657 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 289.628 °C; (20)Enthalpy of Vaporization: 83.657 kJ/mol; (21)Boiling Point: 555.289 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)n2c(cc(c2)C)c3ccc(OCC)cc3)N
(2)InChI: InChI=1/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)
(3)InChIKey: JTMITOKKUMVWRT-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)
(5)Std. InChIKey: JTMITOKKUMVWRT-UHFFFAOYSA-N
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