Quinapril hydrochloride

Iupac Name：(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]
-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride

CAS No.: 82586-55-8

Molecular Weight：474.97704

Modify Date.: 2022-11-10 20:03

Introduction: Quinapril hydrochloride,(S)-[(S)-N-[(S)21-carboxy3-phenylpropyl]alanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid 1-ethyl ester hydrochloride(Acuretic), forms the diacid quinaprilate in thebody. It is more potent than captopril and equipotent to theactive form of enalapril. Quinapril hydrochloride Preparation Products And Raw materials Preparation Products View more+

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1. Names and Identifiers

1.1 Name: Quinapril hydrochloride
1.2 Synonyms: (3S-(2(R*(R*)),3R*))-2-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid monohydrochloride (3S)-2-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride (3S)-2-[(2S)-2-[[(1S)-1-carbethoxy-3-phenyl-propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride (3S)-2-[(2S)-2-{[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino}propanoyl]-1,2,3,4-tetrahydroisochinolin-3-carbonsäurehydrochlorid (3S)-2-[(2S)-2-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride (3S)-2-{N-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrochloride (1:1) (3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride (1:1) 2-amino>-1-oxopropyl>-1,2,3,4-tetrahydro-3-isoquinoline carboxylic acid monohydrochloride 3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, (3S)-, hydrochloride (1:1) 3-isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, (3S)-, monohydrochloride ACCUPRIN ACCUPRO Acequin acide (3S)-2-[(2S)-2-{[(1S)-1-(éthoxycarbonyl)-3-phénylpropyl]amino}propanoyl]-1,2,3,4-tétrahydroisoquinoléine-3-carboxylique chlorhydrate Acuitel Acuprel Acupril ccupril CI-906 Conan Korec Korectic MFCD00889215 Quinapril (hydrochloride) quinapril HCl QuinaprilHydrochloride Quinazil

1.3 CAS No.: 82586-55-8

1.4 CID: 54891

1.5 EINECS(EC#): 620-479-5

1.6 Molecular Formula: C25H31ClN2O5 (isomer)

1.7 Inchi: InChI=1S/C25H30N2O5.ClH/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);1H/t17-,21-,22-;/m0./s1

1.8 InChkey: IBBLRJGOOANPTQ-JKVLGAQCSA-N

1.9 Canonical Smiles: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl

1.10 Isomers Smiles: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O.Cl

2. Properties

2.1 Melting point: 120-130 °C

2.1 Boiling point: 662 °C at 760 mmHg

2.1 Flash Point: 354.1 °C

2.1 Precise Quality: 474.19200

2.1 PSA: 95.94000

2.1 logP: 3.69790

2.1 Solubility: H2O: >10mg/mL

2.2 Appearance: white crystalline solid

2.3 Storage: 2-8°C

2.4 Chemical Properties: White Crystalline Solid

2.5 Color/Form: white

2.6 Water Solubility: >71.2 [ug/mL]

2.7 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 General Description: Quinapril hydrochloride,(S)-[(S)-N-[(S)21-carboxy3-phenylpropyl]alanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid 1-ethyl ester hydrochloride(Acuretic), forms the diacid quinaprilate in thebody. It is more potent than captopril and equipotent to theactive form of enalapril. Quinapril hydrochloride Preparation Products And Raw materials Preparation Products

3.2 Usage: Antihypertensive;Dopamine receptor agonist

4. Safety and Handling

4.1 Risk Statements: 22-24/25

4.1 Safety Statements: 22-24/25

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl quinapril hydrochloride, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

4.2 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.3 RIDADR: NONH for all modes of transport

4.3 Formulations/Preparations: CI-906; PD-109452-2; Accupril; Accuprin; Accupro; Acequin; Acuitel; Korec; Quinazil
Quinaprilat /Diacid of Quinapril/
Acequide; Koretic /Mixture with Hydrochlorothiazide/
The main ingredient in the drug Accupril ... (tablets)

4.4 WGK Germany: 2

4.4 RTECS: NW7176000

4.4 Safety: Safety Statements: 22-24/25?
S22:Do not breathe dust.?
S24/25:Avoid contact with skin and eyes.
RTECS; NW7176000

4.5 Specification: ?Quinapril hydrochloride (CAS NO.82586-55-8) is also named as (S)-2-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, 1-ethyl ester, monohydrochloride ; 3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, monohydrochloride, (3S-(2(R*(R*)),3R*)) ; Accupril ; Accuprin ; Accupron ; Acequin ; Acuitel ; Acuprel ; Asig ; CI906 ; Conan ; Continucor ; Ectren ; HSDB 7046 ; Hemokvin ; Korec ; Koretic ; Lidaltrin ; PD 109452-2 ; Quinapril ; Quinapril HCl ; Quinazil ; UNII-33067B3N2M?.?Quinapril hydrochloride (CAS NO.82586-55-8) is?white crystalline solid.

4.6 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD	oral	> 500mg/kg (500mg/kg)	?	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 740, 1995.
mouse	LD50	intravenous	504mg/kg (504mg/kg)	?	Angiology. Vol. 40, Pg. 335, 1989. ?
mouse	LD50	oral	1739mg/kg (1739mg/kg)	?	Angiology. Vol. 40, Pg. 335, 1989. ?
rat	LD50	intravenous	107mg/kg (107mg/kg)	?	Angiology. Vol. 40, Pg. 335, 1989. ?
rat	LD50	oral	3541mg/kg (3541mg/kg)	?	Angiology. Vol. 40, Pg. 335, 1989. ?

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H361 Suspected of damaging fertility or the unborn child
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. Synthesis Route

82586-55-8Total: 2 Synthesis Route

82586-54-7 23 Suppliers

82586-55-8 173 Suppliers

Literatures:
WO2004/54980 A1, ; Page 25;13;16 ;
Yield: null

82586-56-9

82586-55-8 173 Suppliers

115-11-7 57 Suppliers

Literatures:
US2004/192613 A1, ; Page/Page column 5 ;
Yield: null

7. Precursor and Product

precursor:

82586-56-9

82586-54-7

product :

85441-61-8

82768-85-2

103733-35-3

103733-49-9

8. Other Information

8.0 Target: Value

8.1 体外研究: Quinapril (hydrochloride) (CI-906) is an angiotensin-converting enzyme inhibitor (ACE inhibitor) used in the treatment of hypertension and congestive heart failure. Quinapril is rapidly de-esterified after absorption to quinaprilat (the active diacid metabolite), a potent angiotensin converting enzyme (ACE) inhibitor.

8.2 Chemical Properties: White Crystalline Solid

8.3 Uses: Antihypertensive;Dopamine receptor agonist

8.4 Uses: Quinapril is an angiotensin converting enzyme (ACE) inhibitor. Antihypertensive.

8.5 Uses: Quinapril hydrochloride has been used as an angiotensin-converting enzyme (ACE) inhibitor to study its effects on renal tubular epithelial cell proliferation in human renal tubular epithelial cells. It has also been used as an ACE inhibitor to evaluate its effects on the expression of angiotensin II (AII) in patient-derived Atheroma samples.

8.6 Usage: Angiotensin-converting enzyme inhibitor

9. Computational chemical data

Molecular Weight: 474.97704g/mol
Molecular Formula: C₂₅H₃₁ClN₂O₅
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 474.1921498
Monoisotopic Mass: 474.1921498
Complexity: 648
Rotatable Bond Count: 10
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 95.9
Heavy Atom Count: 33
Defined Atom Stereocenter Count: 3
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQCAAADCjhmAYyCIPABgCIAiHSGACCAAAgAAAIiIGIBIgKYDKAkTGXYAhklgCYiAeYyLCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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11. Realated Product Infomation

85441-61-8 Quinapril

1279029-79-6 [2H5]-Quinapril

82586-54-7 Quinapril benzyl ester

QUINAPRIL RELATED COMPOUND A (50 MG) (ETHYL[3S-[2(R*),3A,11A BETA]]-1,3,4,6,11,11A-HEXAHYDRO-3-METHYL-1,4-DIOXO-ALPHA-(2-PHENY-LETHYL)-2H-PYRAZINO[1,2-B]ISOQUINOLINE-2-ACETATE)

103733-49-9 QUINAPRIL RELATED COMPOUND A (50 MG) (ETHYL[3S-[2(R*),3A,11A BETA]]-1,3,4,6,11,11A-HEXAHYDRO-3-METHYL-1,4-DIOXO-ALPHA-(2-PHENY-LETHYL)-2H-PYRAZINO[1,2-B]ISOQUINOLINE-2-ACETATE)

1055986-67-8 AMUVATINIB HYDROCHLORIDE (MP470 HYDROCHLORIDE)

84182-59-2 hydrochloride

115092-85-8 Hydrochloride

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