CAS No.56392-16-6,ALPHA-HYDROXYMETOPROLOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56392-16-6
Name:	ALPHA-HYDROXYMETOPROLOL
Article Data:	3

Formula:	C₁₅H₂₅NO₄
Molecular Weight:	283.368
Synonyms:	1-Isopropylamino-3-[4-(1-hydroxy-2-methoxyethyl)phenoxy]-2-propanol;H 119/66;a-Hydroxymetoprolol;
Density:	1.102 g/cm³
Melting Point:	65-67 ºC
Boiling Point:	437.6 ºC at 760 mmHg
Flash Point:	218.4 ºC
Appearance:	White Solid
PSA:	70.95000
LogP:	1.49500

Synthetic route

: 110458-45-2
3-<4-(methylacetyl)phenoxy>-1-(isopropylamino)-2-propanol

: 56392-16-6
alpha-Hydroxymetoprolol

Conditions

Conditions	Yield
With sodium tetrahydroborate In methanol for 90h;	95%

: 51384-51-1
(RS)-metoprolol

: 56392-16-6
alpha-Hydroxymetoprolol

Conditions

Conditions	Yield
With NADPH; recombinant human CYP2D6 In phosphate buffer at 37℃; pH=7.4; Enzyme kinetics; Further Variations:; Catalysts;

: 51384-51-1
(RS)-metoprolol

A: 56392-16-6
alpha-Hydroxymetoprolol

B: (+/-)-O-Demethylmetoprolol

Conditions

Conditions	Yield
With CYP2D6.1; NADPH In phosphate buffer pH=7.4; Enzyme kinetics; Further Variations:; Reagents;

: 2491-38-5
2-bromo-1-(4'-hydroxyphenyl)-1-ethanone

: 56392-16-6
alpha-Hydroxymetoprolol

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 85 percent / methanol / 0.5 h / Heating 2: 80 percent / NaOH / dimethylformamide / 2 h / Heating 3: 67 percent / aq. HCl / acetone / 2 h / Heating 4: 1.) TsCl, 2.) NaH / 1.) pyridine, 0 deg C, 4 d, 2.) reflux, 90 min 5: 40 percent / NH4Cl / 24 h 6: 95 percent / NaBH4 / methanol / 90 h View Scheme

: 32136-81-5
alpha-methoxy-4-hydroxyacetophenone

: 56392-16-6
alpha-Hydroxymetoprolol

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 80 percent / NaOH / dimethylformamide / 2 h / Heating 2: 67 percent / aq. HCl / acetone / 2 h / Heating 3: 1.) TsCl, 2.) NaH / 1.) pyridine, 0 deg C, 4 d, 2.) reflux, 90 min 4: 40 percent / NH4Cl / 24 h 5: 95 percent / NaBH4 / methanol / 90 h View Scheme

: 110458-44-1
2-Methoxy-1-(4-oxiranylmethoxy-phenyl)-ethanone

: 56392-16-6
alpha-Hydroxymetoprolol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 40 percent / NH4Cl / 24 h 2: 95 percent / NaBH4 / methanol / 90 h View Scheme

: 110458-43-0
3-<4-(methylacetyl)phenoxy>-1,2-propanediol

: 56392-16-6
alpha-Hydroxymetoprolol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1.) TsCl, 2.) NaH / 1.) pyridine, 0 deg C, 4 d, 2.) reflux, 90 min 2: 40 percent / NH4Cl / 24 h 3: 95 percent / NaBH4 / methanol / 90 h View Scheme

: 110458-42-9
1-[4-(2,2-Dimethyl-[1,3]dioxolan-4-ylmethoxy)-phenyl]-2-methoxy-ethanone

: 56392-16-6
alpha-Hydroxymetoprolol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 67 percent / aq. HCl / acetone / 2 h / Heating 2: 1.) TsCl, 2.) NaH / 1.) pyridine, 0 deg C, 4 d, 2.) reflux, 90 min 3: 40 percent / NH4Cl / 24 h 4: 95 percent / NaBH4 / methanol / 90 h View Scheme

: 56392-16-6
alpha-Hydroxymetoprolol

: 530-62-1
1,1'-carbonyldiimidazole

: 3-(2-propyl)-5-<<4-(1-hydroxy-2-methyloxyethyl)phenoxy>methyl>-2-oxazolidone

Conditions

Conditions	Yield
In tetrahydrofuran for 2h; Ambient temperature;	53%

: 56392-16-6
alpha-Hydroxymetoprolol

: 530-62-1
1,1'-carbonyldiimidazole

: Imidazole-1-carboxylic acid 1-[4-(3-isopropyl-2-oxo-oxazolidin-5-ylmethoxy)-phenyl]-2-methoxy-ethyl ester

Total:29 Page 1 of 1 1

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Specification

The Benzenemethanol,4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-a-(methoxymethyl)-, with the CAS registry number 56392-16-6, is also known as alpha-Hydroxymetoprolol. It belongs to the product categories of Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C₁₅H₂₅NO₄ and molecular weight is 283.36. What's more, its systematic name is called 1-[4-(1-Hydroxy-2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol. It can be used as a metabolite of Metoprolol. In addition, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Benzenemethanol,4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-a-(methoxymethyl)- are: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.29; (4)ACD/LogD (pH 7.4): -1.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 40.16 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 78.6 cm³; (15)Molar Volume: 256.9 cm³; (16)Surface Tension: 41.8 dyne/cm; (17)Density: 1.102 g/cm³; (18)Flash Point: 218.4 °C; (19)Enthalpy of Vaporization: 73.17 kJ/mol; (20)Boiling Point: 437.6 °C at 760 mmHg; (21)Vapour Pressure: 1.97E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O(c1ccc(cc1)C(O)COC)CC(O)CNC(C)C
(2) InChI: InChI=1/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3
(3) InChIKey: OFRYBPCSEMMZHR-UHFFFAOYAO

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	200mg/kg (200mg/kg)		Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 186, 1979.