CAS No.92077-78-6,CILAZAPRIL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	92077-78-6
Name:	CILAZAPRIL

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.

Cilazapril Monohydrate is prepared by reaction of carbonyl chloride(Ⅰ) with Compounds (Ⅱ).

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.