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Candesartan cilexetil(CAS No. 145040-37-5)

Candesartan cilexetil C33H34N6O6 (cas 145040-37-5) Molecular Structure

145040-37-5 Structure

Identification and Related Records

【Name】
Candesartan cilexetil
【Iupac name】
1-cyclohexyloxycarbonyloxyethyl
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-
4-carboxylate
【CAS Registry number】
145040-37-5
【Synonyms】
1H-Benzimidazolium, 7-carboxy-1-(2-((cyclohexylcarbonyl)oxy)ethyl)-2-ethoxy-1-(2-(1H-tetrazol-5-yl)(1,1-biphenyl)-4-yl)-, hydroxide, inner salt, (+-)-
TCV-116
Atacand
Atacand (TN)
1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzoimidazole-4-carboxylate
TCV 116
Candesartancilexetil
【Molecular Formula】
C33H34N6O6 (Products with the same molecular formula)
【Molecular Weight】
610.67
【Inchi】
InChI=1/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)
【Canonical SMILES】
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6
【MOL File】
145040-37-5.mol

Chemical and Physical Properties

【Appearance】
White crystalline powder
【Density】
1.37 g/cm3
【Boiling Point】
843.3 oC at 760 mmHg
【Refractive Index】
1.665
【Flash Point】
463.8 oC
【Computed Properties】
Molecular Weight:610.65966 [g/mol]
Molecular Formula:C33H34N6O6
XLogP3-AA:7
H-Bond Donor:1
H-Bond Acceptor:7
Rotatable Bond Count:13
Tautomer Count:2
Exact Mass:610.253983
MonoIsotopic Mass:610.253983
Topological Polar Surface Area:143
Heavy Atom Count:45
Formal Charge:0
Complexity:962
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:6
Effective Rotor Count:14.2
Conformer Sampling RMSD:1.4
CID Conformer Count:93

Safety and Handling

【Hazard Codes】
Xn: Harmful;
【Risk Statements】
R20/21/22
【Safety Statements 】
26-36
【Safety】

Hazard Codes:?HarmfulXn
Risk Statements: 20/21/22-36/37/38?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements of Candesartan cilexetil (CAS NO.145040-37-5): 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.

【Specification】

? Candesartan cilexetil (CAS NO.145040-37-5), its Synonyms are (+-)-1-Hydroxyethyl 2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylate, cyclohexyl carbonate (ester) ; Atacand ; 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester, ( -)- ; 1H-Benzimidazolium, 7-carboxy-1-(2-cyclohexylcarbonyl)oxy)ethyl)-2-ethoxy-1-(2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)-, hydroxide, inner salt, (+-)- .

Use and Manufacturing

【Usage】

Ester prodrug; hydrolized in vivo to the active carboxylic acid. Used in treatment of congestive heart failure. Antihypertensive

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents that antagonize ANGIOTENSIN II TYPE 1 RECEPTOR. Included are ANGIOTENSIN II analogs such as SARALASIN and biphenylimidazoles such as LOSARTAN. Some are used as ANTIHYPERTENSIVE AGENTS.
- Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.

Supplier Location

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