Product Name

  • Name

    Acebutolol hydrochloride

  • EINECS 251-980-3
  • CAS No. 34381-68-5
  • Density
  • Solubility
  • Melting Point 141-143 °C
  • Formula C18H28N4O38.HCl
  • Boiling Point 564.1 °C at 760 mmHg
  • Molecular Weight 372.892
  • Flash Point 295 °C
  • Transport Information
  • Appearance Off-white powder
  • Safety 36
  • Risk Codes 20/21/22
  • Molecular Structure Molecular Structure of 34381-68-5 (Acebutolol hydrochloride)
  • Hazard Symbols HarmfulXn
  • Synonyms Neptall;Sectral;Butanamide,N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-,monohydrochloride (9CI);Acetanol;DL-1-(2-Acetyl-4-butyramido)-3-(isopropylamino)propan-2-ol hydrochloride;DL-1-(2-Acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropanehydrochloride;IL 17803A;
  • PSA 87.66000
  • LogP 3.63140

Synthetic route

copper(II) choride dihydrate

copper(II) choride dihydrate

acebutolol hydrochloride
34381-68-5

acebutolol hydrochloride

[Cu2(N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide(-1H))2Cl2]
197433-18-4

[Cu2(N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide(-1H))2Cl2]

Conditions
ConditionsYield
With NaOH In methanol; water to soln. of ligand in MeOH equimolar amt. of aq. NaOH soln. added dropwise; to resulting soln. (pH 5-7) soln. of metal salt in MeOH added until the final metal ion:ligand:NaOH molar ratio was 1:2:2; mixt. stirred for20 min at room temp.; ppt. filtered; washed (MeOH/H2O, 1:1 v/v); dried (vac., P4O10) for several ds; elem. anal.;60%
cobalt(II) chloride dihydrate

cobalt(II) chloride dihydrate

acebutolol hydrochloride
34381-68-5

acebutolol hydrochloride

[Co(N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide(-1H))2(H2O)2]
796073-38-6

[Co(N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide(-1H))2(H2O)2]

Conditions
ConditionsYield
With NaOH In water; acetonitrile to soln. of ligand in H2O/MeCN (1/5 v/v) soln. of NaOH added dropwise; soln. of metal salt in MeCN/H2O (5/1, v/v) added; mixt. stirred for 30 min at room temp.; ppt. filtered; washed (MeCN/H2O, 1:1 v/v); dried (vac., P4O10) for several ds; elem. anal.;55%
copper(II) choride dihydrate

copper(II) choride dihydrate

acebutolol hydrochloride
34381-68-5

acebutolol hydrochloride

[Cu(N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide)4]Cl2

[Cu(N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide)4]Cl2

Conditions
ConditionsYield
With NaOH In methanol; water to soln. of ligand in MeOH equimolar amt. of aq. NaOH soln. added dropwise; to resulting soln. (pH 5-7) soln. of metal salt in MeOH added until the final metal ion : ligand : NaOH molar ratio was 1:10:10; mixt. stirred for 2 h at room temp.; ppt. filtered; washed (MeOH/H2O, 1:1 v/v); dried (vac., P4O10) for several ds; elem. anal.;50%
acebutolol hydrochloride
34381-68-5

acebutolol hydrochloride

acetolol
57898-80-3

acetolol

Conditions
ConditionsYield
With hydrogenchloride In water at 100℃; for 5h;

Acebutolol hydrochloride Specification

Acebutolol hydrochloride, its CAS NO. is 34381-68-5, the synonyms are (+-)-3'-Acetyl-4'-(2-hydroxy-3-
(isopropylamino)propoxy)butyranilide monohydrochloride; 3'-Acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride; Acebutolol HCl; Butanamide, N-(3-acetyl-4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)-, monohydrochloride, (+-)-; (1)-N-(3-Acetyl-4-(2-hydroxy-3-((isopropyl)amino)propoxy)phenyl)butyramide monohydrochloride. It is a white or slightly off-white powder freely soluble in water, and less soluble in alcohol. Acebutolol hydrochloride is a selective, hydrophilic beta-adrenoreceptor blocking agent with mild intrinsic sympathomimetic activity for use in treating patients with hypertension and ventricular arrhythmias.

Physical properties about Acebutolol hydrochloride are: (1)ACD/LogP: 1.951; (2)ACD/LogD (pH 5.5): -1.05; (3)ACD/LogD (pH 7.4): 0.15; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 4.38; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 11; (11)Flash Point: 295 °C; (12)Enthalpy of Vaporization: 89.18 kJ/mol; (13)Boiling Point: 564.1 °C at 760 mmHg; (14)Vapour Pressure: 1.45E-13 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H;
(2)InChIKey=KTUFKADDDORSSI-UHFFFAOYSA-N;
(3)Smilesc1(c(cc(cc1)NC(=O)CCC)C(=O)C)OCC(C[NH2+]C(C)C)O.[Cl-]

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 185mg/kg (185mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: ATAXIA		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
mouse LD50 intravenous 53mg/kg (53mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: ATAXIA		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
mouse LD50 oral 4050mg/kg (4050mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: ATAXIA

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
mouse LD50 subcutaneous 291mg/kg (291mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
rabbit LD50 intravenous 41mg/kg (41mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
rabbit LD50 oral 296mg/kg (296mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
rat LD50 intraperitoneal 222mg/kg (222mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: ATAXIA

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
rat LD50 intravenous 103mg/kg (103mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
rat LD50 oral 6620mg/kg (6620mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
rat LD50 subcutaneous 1310mg/kg (1310mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 837, 1978.
women LDLo oral 360mg/kg (360mg/kg) CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE		 American Journal of Emergency Medicine. Vol. 6, Pg. 512, 1988.

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