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Cas Database

Name	Quinapril	EINECS	1312995-182-4
CAS No.	85441-61-8	Density	1.217 g/cm³
PSA	95.94000	LogP	2.89590
Solubility	N/A	Melting Point	120-130 °C
Formula	C₂₅H₃₀N₂O₅	Boiling Point	662 °C at 760 mmHg
Molecular Weight	438.524	Flash Point	354.1 °C
Transport Information	N/A	Appearance	white solid
Safety	22-24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	3-Isoquinolinecarboxylicacid,2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-,[3S-[2[R(R)],3R*]]-;Ectren;Koretic;	Article Data	6

Quinapril Synthetic route

: 74163-81-8
L-Tic-OH

: 877932-98-4
N-(1-ethoxycarbonyl-3-phenylpropyl)-L-alanine

: 129178-93-4
L-alanine acid chloride

: 85441-61-8
quinapril

Conditions

Conditions	Yield
With benzenesulfonamide; phosphorus pentachloride; triethylamine In n-heptane; dichloromethane; water	83.9%

: 82586-56-9
tert-butyl (S)-2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

: 85441-61-8
quinapril

Conditions

Conditions	Yield
With trifluoroacetic acid for 1h; Ambient temperature;

: 82586-55-8
quinapril hydrochloride

A: 85441-61-8
quinapril

B: 103733-49-9
<3S-<2(R*),3α,11aβ>>-1,3,4,6,11,11a-hexahydro-3-methyl-1,4-dioxo-α-(2-phenylethyl)-2H-pyrazino<1,2-b>isoquinoline-2-acetic acid, ethyl ester

Conditions

Conditions	Yield
With citric acid at 80℃; pH=2.60; Kinetics; Further Variations:; pH-values;

: 82586-54-7
quinapril benzyl ester

: 85441-61-8
quinapril

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal
With hydrogenchloride; hydrogen; 5%-palladium/activated carbon In water; acetone at 35 - 40℃; under 367.786 Torr; for 5h; Product distribution / selectivity;

: 82717-96-2
[1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanine

: 85441-61-8
quinapril

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: triphenylphosphine / CH2Cl2 / 0.75 h 1.2: 45 percent / CH2Cl2 / 2.5 h / 25 - 30 °C 2.1: triethylamine / CH2Cl2 / 4 h / -15 - -10 °C 3.1: hydrogen / Pd/C View Scheme

: 124492-03-1
N-[1(S)-ethoxycarbonyl-3-phenylpropyl]-(S)-alanine-2'-benzothiazolylthio ester

: 85441-61-8
quinapril

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: triethylamine / CH2Cl2 / 4 h / -15 - -10 °C 2: hydrogen / Pd/C View Scheme

: 74163-81-8
L-Tic-OH

: 85441-61-8
quinapril

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: H2SO4 / dioxane / 17 h / Ambient temperature 2: 78 percent / Et3N, DCC, 1-hydroxybenzotriazole / tetrahydrofuran / Ambient temperature 3: TFA / 1 h / Ambient temperature View Scheme

: 77497-74-6
(S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, 1,1-dimethylethyl ester

: 85441-61-8
quinapril

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 78 percent / Et3N, DCC, 1-hydroxybenzotriazole / tetrahydrofuran / Ambient temperature 2: TFA / 1 h / Ambient temperature View Scheme

: 80828-26-8
N-[1-(S)-(ethoxycarbonyl)-3-phenylpropyl]-L-alanine hydrochloride

: 85441-61-8
quinapril

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 78 percent / Et3N, DCC, 1-hydroxybenzotriazole / tetrahydrofuran / Ambient temperature 2: TFA / 1 h / Ambient temperature View Scheme

: C33H38N2O5

: 85441-61-8
quinapril

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen; 5%-palladium/activated carbon In ethanol; water at 35 - 40℃; under 367.786 Torr; for 5h; Product distribution / selectivity;

Quinapril Specification

The IUPAC name of Quinapril is (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid. With the CAS registry number 85441-61-8, it is also named as 3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, (3S-(2(R*(R*)),3R*))-. The classification codes are Angiotensin-Converting Enzyme Inhibitors, Antihypertensive Agents, Cardiovascular Agents, Enzyme Inhibitors and Protease Inhibitors. People should not breathe dust and avoid contact with skin and eyes.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 7.33; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.62; (8)ACD/KOC (pH 7.4): 1.49; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.577; (13)Molar Refractivity: 119.51 cm³; (14)Molar Volume: 360.1 cm³; (15)Polarizability: 47.37×10^-24 cm³; (16)Surface Tension: 52.2 dyne/cm; (17)Enthalpy of Vaporization: 102.32 kJ/mol; (18)Vapour Pressure: 2E-18 mmHg at 25°C; (19)Rotatable Bond Count: 10; (20)Exact Mass: 438.215472; (21)MonoIsotopic Mass: 438.215472; (22)Topological Polar Surface Area: 95.9; (23)Heavy Atom Count: 32.

Uses of Quinapril: It is an angiotensin-converting enzyme inhibitor (ACE inhibitor) used in the treatment of hypertension and congestive heart failure. Contraindications: 1. Pregnancy; 2. Impaired renal and liver function; 3. Patients with a history of angioedema related to; 4. previous treatment with an ACE inhibitor; 5. Hypersensitive to Quinapril.

People can use the following data to convert to the molecule structure.
1. SMILES: O=C(OCC)[C@@H](N[C@H](C(=O)N2[C@H](C(=O)O)Cc1c(cccc1)C2)C)CCc3ccccc3;
2. InChI: InChI=1/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1.

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