CAS No.83647-97-6,Spirapril Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83647-97-6
Name:	Spirapril
Article Data:	2

Formula:	C₂₂H₃₀N₂O₅S₂
Molecular Weight:	466.623
Synonyms:	1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylicacid, 7-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-,[8S-[7[R(R)],8R*]]-;Sch 33844;Spirapril;
Density:	1.32 g/cm³
Boiling Point:	697.8 °C at 760 mmHg
Flash Point:	375.8 °C
PSA:	146.54000
LogP:	2.71960

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Specification

The Spirapril, with the CAS registry number 83647-97-6, is also known as . This chemical's molecular formula is C₂₂H₃₀N₂O₅S₂ and molecular weight is 466.61. Its IUPAC name is called (2S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,9-dithia-3-azaspiro[4.4]nonane-2-carboxylic acid. Spirapril hydrochloride (Renormax) is an ACE inhibitor antihypertensive drug used to treat hypertension. This chemical's classification codes are Angiotensin-converting enzyme inhibitors; Enzyme Inhibitors; Protease Inhibitors.

Physical properties of Spirapril: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): -0.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.8; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 123.88 cm³; (14)Molar Volume: 351.9 cm³; (15)Surface Tension: 62.1 dyne/cm; (16)Density: 1.32 g/cm³; (17)Flash Point: 375.8 °C; (18)Enthalpy of Vaporization: 107.3 kJ/mol; (19)Boiling Point: 697.8 °C at 760 mmHg; (20)Vapour Pressure: 1.93E-20 mmHg at 25°C.

Preparation of Spirapril: this chemical can be prepared by compound (I) and ethanedithiol in acetic acid with p-toluenesulfonic acid.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)[C@@H](N[C@H](C(=O)N2[C@H](C(=O)O)CC1(SCCS1)C2)C)CCc3ccccc3
(2)InChI: InChI=1/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1
(3)InChIKey: HRWCVUIFMSZDJS-SZMVWBNQBT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	400mg/kg (400mg/kg)	Toxicologist. Vol. 5, Pg. 98, 1985.
mouse	LD50	oral	> 2500mg/kg (2500mg/kg)	Toxicologist. Vol. 5, Pg. 98, 1985.
rat	LD50	intraperitoneal	600mg/kg (600mg/kg)	Toxicologist. Vol. 5, Pg. 98, 1985.
rat	LD50	oral	> 2500mg/kg (2500mg/kg)	Toxicologist. Vol. 5, Pg. 98, 1985.