CAS No.88768-40-5,Cilazapril Suppliers

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Basic Information

Molecular Structure:
CAS No.:	88768-40-5
Name:	Cilazapril
Article Data:	4

Formula:	C₂₂H₃₁N₃O₅
Molecular Weight:	417.505
Synonyms:	6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylicacid, 9-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, [1S-[1a,9a(R*)]]-;Cilazapril;Inhibace;Ro 31-2848;Vascace;Yipingshu;Cilazapril anhydrous;(1S,9S)-9-[(S)-1-Ethoxycarbonyl-3-phenylpropylamino]-10-oxoperhydropyridazino[1,2-a][1,2]diazepine-1-carboxylic acid;
EINECS:	279-694-4
Density:	1.26 g/cm³
Melting Point:	95-97 °C
Boiling Point:	598.1 °C at 760 mmHg
Flash Point:	315.5 °C
Appearance:	Off-White Solid
Safety:	22-24/25
PSA:	99.18000
LogP:	1.86220

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Specification

The IUPAC name of Cilazapril 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. With the CAS registry number 88768-40-5, it is also named as Cilazapril anhydrous. The product's categories are Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is off-white solid, which should be stored at 2-8 °C. When you are using this chemical, please do not breathe dust. In addition, you should avoid contact with skin and eyes.

The other characteristics of Cilazapril can be summarized as: (1)EINECS: 279-694-4; (2)ACD/LogP: 0.73; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -1.35; (5)ACD/LogD (pH 7.4): -2.73; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 8; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 9; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 111.73 cm³; (15)Molar Volume: 330.3 cm³; (16)Surface Tension: 58.4 dyne/cm; (17)Density: 1.26 g/cm³; (18)Flash Point: 315.5 °C; (19)Melting Point: 95-97 °C; (20)Enthalpy of Vaporization: 93.67 kJ/mol; (21)Boiling Point: 598.1 °C at 760 mmHg; (22)Vapour Pressure: 3.73E-15 mmHg at 25 °C.

Uses of this product: it is a pyridazine angiotensin-converting enzyme inhibitor (ACE inhibitor) which is used for the treatment of hypertension and congestive heart failure. It can hydrolyze in vivo to the active diacid metabolite.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC)[C@@H](N[C@@H]2C(=O)N1N(CCC[C@H]1C(=O)O)CCC2)CCc3ccccc3
(2)InChI: InChI=1/C22H31N3O5/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)/t17-,18-,19-/m0/s1
(3)InChIKey: HHHKFGXWKKUNCY-FHWLQOOXBE
(4)Std. InChI: InChI=1S/C22H31N3O5/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)/t17-,18-,19-/m0/s1
(5)Std. InChIKey: HHHKFGXWKKUNCY-FHWLQOOXSA-N