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| CAS No.: | 53583-79-2 |
|---|---|
| Name: | Sultopride |
| Molecular Structure: | |
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|
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| Formula: | C17H26 N2 O4 S |
| Molecular Weight: | 354.47 |
| Synonyms: | (?à)-Sultopride; Barnetil; LIN 1418;N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide;Sultopride |
| EINECS: | 258-641-9 |
| Density: | 1.16g/cm3 |
| Melting Point: | 181-182 °C |
| Boiling Point: | 530°Cat760mmHg |
| Flash Point: | 274.3°C |
| Safety: | Poison by intraperitoneal route. Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx. |
| PSA: | 84.09000 |
| LogP: | 3.11250 |
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Chemistry
Molecule structure of N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide (CAS NO.53583-79-2) :
IUPAC Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
Molecular Weight: 354.46434 g/mol
Molecular Formula: C17H26N2O4S
Melting Point: 181-182 deg C
Density: 1.16 g/cm3
Boiling Point: 530 °C at 760 mmHg
Flash Point: 274.3 °C
Index of Refraction: 1.526
Molar Refractivity: 93.81 cm3
Molar Volume: 305.4 cm3
Polarizability: 37.19×10-24 cm3
Surface Tension: 40.1 dyne/cm
Enthalpy of Vaporization: 80.51 kJ/mol
log P (octanol-water) 1.06
Water Solubility 724 mg/L
Vapor Pressure 5.67E-11 mm Hg
Henry's Law Constant: 6.00E-17 atm-m3/mole
Atmospheric OH Rate Constant: 1.24E-10 cm3/molecule-sec
XLogP3: 1.6
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 7
Tautomer Count: 2
Exact Mass: 354.161328
MonoIsotopic Mass: 354.161328
Topological Polar Surface Area: 75.7
Heavy Atom Count: 24
Complexity: 517
Canonical SMILES: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC
InChI: InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
EINECS of N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide (CAS NO.53583-79-2) : 258-641-9
Toxicity Data With Reference
| 1. | orl-mus LD50:665 mg/kg | DRFUD4 Drugs of the Future. 10 (1985),758. | ||
| 2. | ipr-mus LD50:300 mg/kg | EJMCA5 European Journal of Medicinal Chemistry. Chimie Therapeutique. 17 (1982),437. |
Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.
Specification
N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide (CAS NO.53583-79-2) is also called 5-22-08-00103 (Beilstein Handbook Reference) ; BRN 0494772 ; Barnetil ; LIN 1418 ; Sultopride ; Sultopridum [INN-Latin] ; Sultroprida [INN-Spanish] ; Topral ; UNII-AA0G3TW31W ; Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-
methoxy- ; Sultopride ; o-Anisamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)- .