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Moexipril hydrochloride

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Name

Moexipril hydrochloride

EINECS 617-363-1
CAS No. 82586-52-5 Density N/A
PSA 114.40000 LogP 3.71510
Solubility Soluble in water Melting Point 141-161 °C
Formula C27H34N2O7.ClH Boiling Point 709.3 °C at 760 mmHg
Molecular Weight 535.037 Flash Point 382.8 °C
Transport Information UN 3077 9/PG 3 Appearance Crystalline solid
Safety 60 Risk Codes 50
Molecular Structure Molecular Structure of 82586-52-5 (MOEXIPRIL HYDROCHLORIDE) Hazard Symbols DangerousN
Synonyms

(3S)-2-((2S)-N-((1S)-1-Carboxy-3-phenylpropyl)alanyl)-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid, 2-ethyl ester, monohydrochloride;Moexipril HCl;UNII-Q1UMG3UH45;RS 10085-197;SPM 925;Univasc;CI 925;

Article Data 3

Moexipril hydrochloride Specification

The Moexipril hydrochloride with CAS registry number of 82586-52-5 is also known as 3-Isoquinolinecarboxylicacid,2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-,hydrochloride (1:1), (3S)-. The IUPAC name is (3S)-2-[(2S)-2-[[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride. It belongs to product categories of Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. In addition, the formula is C27H34N2O7.ClH and the molecular weight is 535.03. This chemical is a crystalline solid and should be stored at the temperature of 2-8 °C. What's more, it can be used as angiotensin converting enzyme (ACE) inhibitor and dimethoxy analog of quinapril. As it is very toxic to aquatic organisms, this material and its container must be disposed of as hazardous waste.

Physical properties about Moexipril hydrochloride are: (1)ACD/LogP: 4.06; (2)ACD/LogD (pH 5.5): 1.85; (3)ACD/LogD (pH 7.4): 0.49; (4)ACD/BCF (pH 5.5): 4.41; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 23.75; (7)ACD/KOC (pH 7.4): 1.04; (8)#H bond acceptors: 9; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 12; (11)Polar Surface Area: 94.61Å2; (12)Flash Point: 382.8 °C; (13)Enthalpy of Vaporization: 108.91 kJ/mol; (14)Boiling Point: 709.3 °C at 760 mmHg; (15)Vapour Pressure: 4.1E-21 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC(=C(C=C3CC2C(=O)O)OC)OC.Cl
2. Isomeric SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC.Cl
3. InChI: InChI=1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1
4. InChIKey: JXRAXHBVZQZSIC-JKVLGAQCSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 900mg/kg (900mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 132, 1997.
mouse LD50 intravenous 830mg/kg (830mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 132, 1997.
mouse LD50 oral 2209mg/kg (2209mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 132, 1997.
rat LD50 intravenous 461mg/kg (461mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 132, 1997.
rat LD50 oral 4015mg/kg (4015mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Arzneimittel-Forschung. Drug Research. Vol. 47, Pg. 132, 1997.

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