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Bisoprolol fumarate(CAS No. 104344-23-2)

Bisoprolol fumarate C18H31NO4.C4H4O4 (cas 104344-23-2) Molecular Structure

104344-23-2 Structure

Identification and Related Records

【Name】
Bisoprolol fumarate
【Iupac name】
(E)-but-2-enedioic acid;
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-
2-ol
【CAS Registry number】
104344-23-2
【Synonyms】
(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarate
Bisoprolol hemifumarate
2-Propanol,1-[4-[[2-(1-methylethoxy)ethoxy]- methyl]phenoxy]-3-[(1-methylethyl)amino]-,(2E)-2-butenedioate (2:1) (salt)
but-2-enedioic acid
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
Monocor
Soprol
2-Propanol, 1-(4-((2-(1-methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-, (E)-2-butenedioate (2:1) (salt)
Concor
Zebeta
Godal
(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)
Emcor
Maintate
Bisomerck
Bisobloc
Biso-Puren
Fondril
【Molecular Formula】
C18H31NO4.C4H4O4 (Products with the same molecular formula)
【Molecular Weight】
766.95824
【Inchi】
InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
【InChIKey】
VMDFASMUILANOL-WXXKFALUSA-N
【Canonical SMILES】
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=CC(=O)O)C(=O)O
【Isomers smiles】
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)
O.C(=C/C(=O)O)\C(=O)O
【MOL File】
104344-23-2.mol

Chemical and Physical Properties

【Appearance】
white to offf-white powder
【Density】
1.033 g/cm3
【Melting Point】
100 °C
【Boiling Point】
445 °C at 760 mmHg
【Vapour】
1.06E-08mmHg at 25°C
【Flash Point】
222.9 °C
【Water】
>20 mg/mL in DMSO
【Solubilities】
>20 mg/mL in DMSO
【Color/Form】
white
【Computed Properties】
Molecular Weight:766.95824 [g/mol]
Molecular Formula:C40H66N2O12
H-Bond Donor:6
H-Bond Acceptor:14
Rotatable Bond Count:26
Exact Mass:766.461576
MonoIsotopic Mass:766.461576
Topological Polar Surface Area:195
Heavy Atom Count:54
Formal Charge:0
Complexity:397
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:3

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R22
【Safety】

Hazard Codes:?HarmfulXn,?IrritantXi
Risk Statements: 22?
R22:Harmful if swallowed.
WGK Germany: 3
RTECS: UB8390000
Beta-blockers can precipitate asthma and this effect can be dangerous. Beta-blockers should be avoided in patients with a history of asthma or bronchospasm; if there is no alternative, a cardioselective beta-blocker can be used with extreme caution under specialist supervision. atenolol, bisoprolol, METOPROLOL, nebivolol, and (to a lesser extent) ACEBUTOLOL, have less effect on the beta2 (bronchial) receptors and are, therefore, relatively cardioselective, but they are not cardiospecific. They have a lesser effect on airways resistance but are not free of this side-effect.

【Specification】

?Bisoprolol fumarate (CAS NO.104344-23-2)?is also named as (+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt) ; (+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarate ; 2-Propanol, 1-(4-((2-(1-methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-, (E)-2-butenedioate (2:1) (salt) ; Biso-Puren ; Bisobloc ; Bisomerck ; Bisoprolol hemifumarate ; CL 297,939 ; Concor ; Concor Plus Forte ; Detensiel ; EMD 33512 ; Emcor ; Emvoncor ; Eurtadal ; Fondril ; Godal ; Isoten ; Maintate ; Monocor ; Soprol ; TA-4708 ; UNII-UR59KN573L ; Zabesta ; Zebeta?.?Bisoprolol fumarate (CAS NO.104344-23-2) is?toxic. It is flammable. It will produce toxic nitrogen oxide fumes in fire. So the storage environment should be ventilate, low-temperature and dry.

Use and Manufacturing

【Usage】

A selective a-adrenergic blocker. Used as an antihypertensive

Biomedical Effects and Toxicity

【Biological Activity】
A selective β 1 -adrenergic antagonist. Has a K d of 2-3 nM at the β 1 receptor and a β 1 / β 2 selectivity of approximately 100-fold.
【Pharmacological Action】
- Drugs that bind to and block the activation of ADRENERGIC BETA-1 RECEPTORS.
- 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.
- Drugs that inhibit the actions of the sympathetic nervous system by any mechanism. The most common of these are the ADRENERGIC ANTAGONISTS and drugs that deplete norepinephrine or reduce the release of transmitters from adrenergic postganglionic terminals (see ADRENERGIC AGENTS). Drugs that act in the central nervous system to reduce sympathetic activity (e.g., centrally acting alpha-2 adrenergic agonists, see ADRENERGIC ALPHA-AGONISTS) are included here.

Supplier Location

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