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| CAS No.: | 60325-46-4 |
|---|---|
| Name: | Sulprostone |
| Article Data: | 4 |
| Molecular Structure: | |
|
|
|
| Formula: | C23H31 N O7 S |
| Molecular Weight: | 465.568 |
| Synonyms: | 5-Heptenamide,7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-butenyl]-5-oxocyclopentyl]-N-(methylsulfonyl)-,(5Z)- (9CI); 5-Heptenamide,7-[3-hydroxy-2-(3-hydroxy-4-phenoxy-1-butenyl)-5-oxocyclopentyl]-N-(methylsulfonyl)-,[1R-[1a(Z),2b(1E,3R*),3a]]-; CP 34089; Nalador; SHB 286; Sulprostone; ZK 57671 |
| EINECS: | 262-173-0 |
| Density: | 1.3 g/cm3 |
| Melting Point: | 78.5-80 ºC |
| Solubility: | Soluble in DMSO: >5 mg/mL |
| Appearance: | white to off-white solid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 60-36/37/38 |
| Safety: | Human reproductive effects by intravenous, intramuscular, intraplacental, and intracervical routes: pregnancy termination. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of SOx and NOx. |
| PSA: | 138.38000 |
| LogP: | 3.21270 |
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Chemistry
Molecular Structure of Sulprostone (CAS NO.60325-46-4):
EINECS: 262-173-0
IUPAC Name: (Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
Molecular Formula: C23H31NO7S
Molecular Weight: 465.559740 g/mol
XLogP3: 1.5
H-Bond Donor: 3
H-Bond Acceptor: 7
Canonical SMILES: CS(=O)(=O)NC(=O)CCCC=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O
Isomeric SMILES: CS(=O)(=O)NC(=O)CCC/C=C\C[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](COC2=CC=
CC=C2)O
InChI: 1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1
InChIKey: UQZVCDCIMBLVNR-TWYODKAFSA-N
Index of Refraction: 1.589
Molar Refractivity: 120.67 cm3
Molar Volume: 358 cm3
Surface Tension: 59.6 dyne/cm
Density: 1.3 g/cm3
Water Solubility: 53.53 mg/L at 25 °C
Storage Temp.: -20 °C
DMSO Solubility : >5 mg/mL
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 18mg/kg (18mg/kg) | Eksperimental'naya i Klinicheskaya Farmakologiya. Experimental and Clinical Pharmacology. Vol. 56(4), Pg. 37, 1993. | |
| rabbit | LD50 | intraperitoneal | 3mg/kg (3mg/kg) | Eksperimental'naya i Klinicheskaya Farmakologiya. Experimental and Clinical Pharmacology. Vol. 56(4), Pg. 37, 1993. | |
| rat | LD50 | intraperitoneal | 12mg/kg (12mg/kg) | Eksperimental'naya i Klinicheskaya Farmakologiya. Experimental and Clinical Pharmacology. Vol. 56(4), Pg. 37, 1993. |
Safety Profile
Safety Information of Sulprostone (CAS NO.60325-46-4):
Hazard Codes: T 
Risk Statements: 60-36/37/38
R60:May impair fertility
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements: 53-22-36/37-45
S53:Avoid exposure - obtain special instructions before use
S22:Do not breathe dust
S36/37:Wear suitable protective clothing and gloves
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
WGK Germany: 3
RTECS: MJ8810000
Human reproductive effects by intravenous, intramuscular, intraplacental, and intracervical routes: pregnancy termination. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of SOx and NOx.
Specification
Sulprostone with cas registry number of 60325-46-4 is a light brown solid, known as (Z)-7-((1R,2R,3R)-3-Hydroxy-2-((E)-(3R)-(3-hydroxy-4-phenoxy-1-butenyl))-5-oxocyclopentyl)-N-(methylsulfonyl)-5-heptenamide ; 16-Phenoxy-17,18,19,20 tetranor prostaglandin E(sub 2) methyl sulfonylamide ; 16-Phenoxy-omega-17,18,19,20-tetranor pge-2 methylsulfonylamide ; 16-Phenoxy-omega-17,18,19,20-tetranor prostaglandin E2 methylsulfonylamide ; 5-Heptenamide, 7-(3-hydroxy-2-(3-hydroxy-4-phenoxy-1-butenyl)-5-oxocyclopentyl)-N-(methylsulfonyl)-, (1R-(1a(Z),2b(1E,3R*),3a))- ; 5-Heptenamide, 7-(3-hydroxy-2-(3-hydroxy-4-phenoxy-1-butenyl)-5-oxocyclopentyl)-N-(methylsulfonyl)-, (1R-(1alpha(Z),2beta(1E,3R*),3alpha))- ; CP 34089 ; CP-34,089 ; Nalador ; SHB 286 ; Sulprostona ; Sulprostona [INN-Spanish] ; Sulprostonum ; Sulprostonum [INN-Latin] ; Sulprostone [USAN:INN] ; UNII-501Q5EQ1GM ; ZK 57 671 ; ZK 57671 . It is incompatible with strong oxidizing agents. When heated to decomposition, it yields Carbon monoxide , Carbon dioxide , Nitrogen oxides. Sulprostone is an oxytocic, an analogue of prostaglandin E2.