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Home> Encyclopedia >   /  Organic Intermediates  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceuticals and Biochemicals  /  Pharmaceuticals and Biochemicals
104344-23-2 structure

Bisoprolol fumarate

Iupac Name:(E)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
CAS No.:104344-23-2
EINECS(EC#): 600-557-5
Molecular Weight:766.97
Molecular Formula:C40H66N2O12 (isomer)
1. Names and Identifiers
1.1 Synonyms

( inverted exclamation marka)-bisoprolol (hemifumarate) ( inverted exclamation markA)-Bisoprolol hemifumarate (?)-Bisoprolol Hemifumarate (+-)-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 (+-)-1-(p-((2-isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanolh (+-)-mino)(e)-2-butenedioate(2:1)(salt) (+/-)-1-[4-[[(2-(1-METHYLETHOXY)ETHOXY)METHYL]PHENOXY]-3-[(1-METHYLETHYL)AMINO]-2-PROPANOL] HEMIFUMARATE (+/-)-1-[4-[[2-(1-methylethoxy)ethoxy)methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol hemifumarate (+/-)-Bisoprolol hemifumarate (afae'a centa' nota inverted exclamation markafasa'a inverted exclamation markafae'adaggeratrade markafa centa centa' nota inverted exclamation marka'a not)-bisoprolol (hemifumarate) (E)-but-2-enedioic acid 1-(4-((2-isopropoxyethoxy)methyl)phenoxy)-3-(isopropylamino)propan-2-ol?hemifumarate 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol 1-[4-[[2-(1-METHYLETHOXY)ETHOXY]METHYL]PHENOXY]-3-[(1-METHYLETHYL)AMINO]-2-PROPANOL 1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol hemifumarate salt 1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol hemifumarate salt 1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol, Concor, Detensiel, Emcor, Euradial, Isoten, Monocor, Soprol, Zebeta, 1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]propan-2-ol hemifumarate 104344-23-2 2C18H31NO4.C4H4O4 2-propanol, 1-(4-((2-(1-methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)-, (+-)-, (e)-2-butenedioate (2:1) (salt) 2-PROPANOL, 1-[4-[[2-(1-METHYLETHOXY)ETHOXY]METHYL]PHENOXY]-3-[(1-METHYLETHYL)AMINO]-, (2E)-2-BUTENEDIOATE (2:1) 2-propanol,1-(4-((2-(1-methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)a 2-Propanol,1-[4-[[2-(1-methylethoxy)ethoxy]- methyl]phenoxy]-3-[(1-methylethyl)amino]-,(2E)-2-butenedioate (2:1) (salt) 344B232 66722-45-0 AB07124 ABP000432 AC1NQXYZ AKOS015994663 Azopsin BCP02114 bisobloc bisomerck Bisoprolol for peak identification, European Pharmacopoeia (EP) Reference Standard Bisoprolol for system suitability, European Pharmacopoeia (EP) Reference Standard bisoprolol fumarate (jp17/usp) Bisoprolol fumarate [USAN:USP:JAN] Bisoprolol Fumarate 1.0 mg/ml in Methanol (as free base) Bisoprolol fumarate, European Pharmacopoeia (EP) Reference Standard Bisoprolol fumarate, United States Pharmacopeia (USP) Reference Standard Bisoprolol Fumarate/ bisoprolol hemi fumarate salt Bisoprolol hemifumarate Bisoprolol hemifumarate salt bisoprolol hemifumarate salt, >=98% (hplc), solid Bisoprolol-Fumarate biso-puren but-2-enedioic acid CAS-104344-23-2 CCG-220330 CCG-222255 CHEBI:3128 CHEMBL1472989 Concor concor plus forte CS-1770 D00634 DETENSIEL DSSTox_CID_25794 DSSTox_GSID_45794 DSSTox_RID_81134 DTXSID1045794 Emcor emd 33512 EMD33512 emvoncor EURADIAL eurtadal Fondril godal HMS2096A21 HMS3262P04 HMS3267A19 HMS3675F20 HMS3713A21 HY-B0076 Isoten KS-1033 LP00951 Maintate MFCD00792743 MOLPORT-001-759-082 Monocor NCGC00024868-03 NCGC00024868-09 NCGC00094255-01 NCGC00261636-01 NegativeioncolophonyPolymer SCHEMBL41418 Soprol SR-01000838106 SR-01000838106-2 TA-4708 Tox21_111262 Tox21_111262_1 Tox21_113409 tox21_500951 Zabesta Zebeta Zebeta (TN)

1.2 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+
1.3 InChkey
VMDFASMUILANOL-WXXKFALUSA-N
1.4 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
1.5 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
2. 3D Conformer
3. Properties
3.1 Appearance
white to offf-white powder
3.2 Density
1.033
3.3 Melting Point
100 °C
3.4 Boiling Point
445 °C at 760 mmHg
3.5 Vapour
1.06E-08mmHg at 25°C
3.6 Flash Point
222.9 °C
3.7 Solubility
>20 mg/mL in DMSO
3.8 Color/Form
white
3.9 HS Code
2933990090
3.10 Storage temp
Store at RT
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R22
4.3 HazardClass
IRRITANT
4.4 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.

4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo oral 40mg/kg (40mg/kg) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Kiso to Rinsho. Clinical Report. Vol. 23, Pg. 2321, 1989.
mouse LD50 intravenous 111mg/kg (111mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Kiso to Rinsho. Clinical Report. Vol. 23, Pg. 2313, 1989.
mouse LD50 oral 678mg/kg (678mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Kiso to Rinsho. Clinical Report. Vol. 23, Pg. 2313, 1989.
rat LD50 intravenous 39mg/kg (39mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Kiso to Rinsho. Clinical Report. Vol. 23, Pg. 2313, 1989.
rat LD50 oral 940mg/kg (940mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Kiso to Rinsho. Clinical Report. Vol. 23, Pg. 2313, 1989.

4.6 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.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:766.97g/mol
  • Molecular Formula:C40H66N2O12
  • Compound Is Canonicalized:True
  • Exact Mass:766.462
  • Monoisotopic Mass:766.462
  • Complexity:397
  • Rotatable Bond Count:26
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:195A^2
  • Heavy Atom Count:54
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB/PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADDzhmAYyDoLABgCI AiDSCAACCAAgIAAIiIAOCMgPNiKEMRqGOCCm0BGbuYeA4CwOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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