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| CAS No.: | 92077-78-6 |
|---|---|
| Name: | CILAZAPRIL |
| Molecular Structure: | |
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| Formula: | C22H31N3O5.H2O |
| Molecular Weight: | 435.51 |
| Synonyms: | 6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylicacid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-,monohydrate, (1S,9S)- (9CI);6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylicacid, 9-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-,monohydrate, [1S-[1a,9a(R*)]]-;Cilazapril monohydrate;(1S,9S)-9-(((S)-1-Carboxy-3-phenylpropyl)amino)octahydro-10-;Cilazapril;Cilazapril monohydrate;UNII-19KW7PI29F;Inhibace; |
| EINECS: | 200-258-5 |
| Melting Point: | 98° (dec) |
| Boiling Point: | 598.1 °C at 760 mmHg |
| Flash Point: | 315.5 °C |
| PSA: | 108.41000 |
| LogP: | 1.79790 |
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Specification
The Cilazapril Monohydrate with CAS registry number of 92077-78-6 is also known as 6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylicacid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-,monohydrate, (1S,9S)- (9CI). The IUPAC name is (4S,7S)-7-[[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid hydrate. Its classification codes are Angiotensin-converting enzyme inhibitors; Antihypertensive; Antihypertensive agents; Cardiovascular Agents; Drug / Therapeutic Agent; Enzyme Inhibitors; Human Data; Protease Inhibitors. In addition, the formula is C22H31N3O5.H2O and the molecular weight is 435.51.
Physical properties about Cilazapril Monohydrate are: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.35; (4)ACD/LogD (pH 7.4): -2.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 79.39Å2; (13)Flash Point: 315.5 °C; (14)Enthalpy of Vaporization: 93.67 kJ/mol; (15)Boiling Point: 598.1 °C at 760 mmHg; (16)Vapour Pressure: 3.73E-15 mmHg at 25 °C.
Preparation of Cilazapril Monohydrate: it is prepared by reaction of carbonyl chloride(Ⅰ) with Compounds (Ⅱ). The reaction needs reagents sodium bicarbonate, ether, thionyl chloride, potassium bicarbonate, boron, hydrochloric acid, anhydrous sodium carbonate, hydrazine hydrate, (2R) -2 - trifluoro-methylsulfonyl-oxy -4-- Ethyl Benzene and solvents toluene, water, dimethylformamide, dichloromethane, tetrahydrofuran, ethanol, sodium carbonate, hydrochloric acid.
Uses of Cilazapril Monohydrate: it is used as angiotensin-converting enzyme inhibitors. What's more, it can be used in the treatment of light, medium primary and resistant hypertension.
You can still convert the following datas into molecular structure:
1. SMILES: O=C(OCC)[C@@H](N[C@@H]2C(=O)N1N(CCC[C@H]1C(=O)O)CCC2)CCc3ccccc3.O
2. InChI: InChI=1/C22H31N3O5.H2O/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26;/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28);1H2/t17-,18-,19-;/m0./s1
3. InChIKey: JQRZBPFGBRIWSN-YOTVLOEGBC
4. Std. InChI: InChI=1S/C22H31N3O5.H2O/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26;/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28);1H2/t17-,18-,19-;/m0./s1
5. Std. InChIKey: JQRZBPFGBRIWSN-YOTVLOEGSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| monkey | LD50 | oral | > 4gm/kg (4000mg/kg) | Cardiovascular Drug Reviews. Vol. 8, Pg. 1, 1990. | |
| mouse | LD50 | intraperitoneal | 1300mg/kg (1300mg/kg) | Cardiovascular Drug Reviews. Vol. 8, Pg. 1, 1990. | |
| mouse | LD50 | intravenous | > 30mg/kg (30mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 17, Pg. 1281, 1989. | |
| mouse | LD50 | subcutaneous | > 1gm/kg (1000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 17, Pg. 1281, 1989. |
| mouse | LDLo | oral | 5gm/kg (5000mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 17, Pg. 1281, 1989. |
| rat | LD50 | intraperitoneal | 830mg/kg (830mg/kg) | Cardiovascular Drug Reviews. Vol. 8, Pg. 1, 1990. | |
| rat | LD50 | intravenous | > 30mg/kg (30mg/kg) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 17, Pg. 1281, 1989. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 17, Pg. 1281, 1989. |
| rat | LD50 | subcutaneous | > 1gm/kg (1000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" BEHAVIORAL: REGIDITY | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 17, Pg. 1281, 1989. |
| women | TDLo | oral | 15mg/kg/22W-I (15mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Lancet. Vol. 345, Pg. 398, 1995. |