CAS No.82586-52-5,MOEXIPRIL HYDROCHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	82586-52-5
Name:	MOEXIPRIL HYDROCHLORIDE
Article Data:	3

Formula:	C₂₇H₃₄N₂O₇.ClH
Molecular Weight:	535.037
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;
EINECS:	617-363-1
Melting Point:	141-161 °C
Boiling Point:	709.3 °C at 760 mmHg
Flash Point:	382.8 °C
Solubility:	Soluble in water
Appearance:	Crystalline solid
Hazard Symbols:	N
Risk Codes:	50
Safety:	60
Transport Information:	UN 3077 9/PG 3
PSA:	114.40000
LogP:	3.71510

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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.