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2-Amino-1-phenylethanol

CAS# 7568-93-6

2-Amino-1-phenylethanol

Catalog No. BCN1779----Order now to get a substantial discount!

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Quality Control of 2-Amino-1-phenylethanol

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Chemical structure

2-Amino-1-phenylethanol

3D structure

Chemical Properties of 2-Amino-1-phenylethanol

Cas No. 7568-93-6 SDF Download SDF
PubChem ID 1000 Appearance Powder
Formula C8H11NO M.Wt 137.18
Type of Compound Alkaloids Storage Desiccate at -20°C
Synonyms phenylethanolamine;2-Hydroxy-2-phenylethylamine;Phenethanolamine
Solubility Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
Chemical Name 2-amino-1-phenylethanol
SMILES C1=CC=C(C=C1)C(CN)O
Standard InChIKey ULSIYEODSMZIPX-UHFFFAOYSA-N
Standard InChI InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
General tips For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months.
We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months.
Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it.
About Packaging 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial.
2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial.
3. Try to avoid loss or contamination during the experiment.
Shipping Condition Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request.

Source of 2-Amino-1-phenylethanol

The Oxytropis pseudoglandulosa

Biological Activity of 2-Amino-1-phenylethanol

In vitro

The effect of solvation on biomolecular conformation: 2-amino-1-phenylethanol.[Pubmed: 17672488]

J Phys Chem B. 2007 Aug 23;111(33):9940-54.

Small molecule neurotransmitters form one the most important classes of pharmaceutical molecules. While the behavior of these molecules in their neutral forms in the gas phase is well understood, their behavior in more biologically relevant scenarios (protonated and in aqueous solution) has received comparatively little attention.
METHODS AND RESULTS:
Here we address this problem by using molecular mechanics simulations to build up a detailed picture of the conformational behavior of 2-Amino-1-phenylethanol, a noradrenaline analogue, in aqueous solution in both its neutral and protonated forms. For the sake of comparison, equivalent simulations are also performed on the gas-phase molecules and gas-phase hydrated clusters. These calculations reveal the important role that water has to play in determining the conformational preferences and dynamic behavior of the molecules. Water molecules are found to bridge between the various functional groups within the molecule, significantly affecting their relative stabilities in comparison to the gas-phase values. The reorganization of these solvation structures also provides a mechanism for conformational interconversion.
CONCLUSIONS:
The role of the solvent in mediating interactions between the various functional groups within the molecule suggests that in noradrenaline the catechol groups will be able to interact, albeit indirectly, with the other functional groups, thereby influencing the behavior of the molecule.

Protocol of 2-Amino-1-phenylethanol

Structure Identification
J Phys Chem A. 2009 Jul 9;113(27):7769-73.

Shape of biomolecules by free jet microwave spectroscopy: 2-amino-1-phenylethanol and 2-methylamino-1-phenylethanol.[Pubmed: 19505067]


METHODS AND RESULTS:
We report a free jet microwave absorption study of 2-Amino-1-phenylethanol and 2-methylamino-1-phenylethanol, which are analogues of noradrenaline and adrenaline, respectively. The spectra, recorded under different expansion conditions and with different carrier gases, show the presence of several conformational species: two conformers for 2-Amino-1-phenylethanol and three for 2-methylamino-1-phenylethanol. The assignment is based on the comparison of the experimental rotational constants and the orientation of the molecular dipole moment with the ones predicted by theoretical methods and allows the univocal identification of all observed conformers while intensity measurements give information on their relative stability. All of the observed conformational species are stabilized by an intramolecular hydrogen bond between the hydroxyl hydrogen atom and the amino nitrogen atom, whereas the alkylamino side chain can be in the extended anti or folded gauche conformation.
CONCLUSIONS:
The presence of the bulky methyl group substituent on the alkylamino side chain of 2-methylamino-1-phenylethanol influences the relative stability of the conformers.

Org Biomol Chem. 2008 Feb 7;6(3):458-63.

Solvent control of optical resolution of 2-amino-1-phenylethanol using dehydroabietic acid.[Pubmed: 18219414]


METHODS AND RESULTS:
The optical resolution of 2-Amino-1-phenylethanol (2-APE) by the solvent switch method was investigated using dehydroabietic acid (DAA), a natural chiral acid obtained as one of the main components of disproportionated rosin. The solvent dependency of optical rotation measurements of 2-Amino-1-phenylethanol, DAA and the diastereomeric salts suggested solvent control of optical resolution.
CONCLUSIONS:
Both (R)- and (S)-2-Amino-1-phenylethanol were resolved, as the first success for aminoalcohols, only by changing the resolving solvents: (S)-2-Amino-1-phenylethanol was obtained in high optical purity by a single crystallization operation with polar solvents (epsilon > 50), whereas the efficiency was lower for (R)-2-2-Amino-1-phenylethanol using less polar solvents (20 < epsilon < 40). The results were compared and discussed with reference to the crystal structures of the diastereomeric salts.

2-Amino-1-phenylethanol Dilution Calculator

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Preparing Stock Solutions of 2-Amino-1-phenylethanol

1 mg 5 mg 10 mg 20 mg 25 mg
1 mM 7.2897 mL 36.4485 mL 72.8969 mL 145.7938 mL 182.2423 mL
5 mM 1.4579 mL 7.2897 mL 14.5794 mL 29.1588 mL 36.4485 mL
10 mM 0.729 mL 3.6448 mL 7.2897 mL 14.5794 mL 18.2242 mL
50 mM 0.1458 mL 0.729 mL 1.4579 mL 2.9159 mL 3.6448 mL
100 mM 0.0729 mL 0.3645 mL 0.729 mL 1.4579 mL 1.8224 mL
* Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations.

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References on 2-Amino-1-phenylethanol

Shape of biomolecules by free jet microwave spectroscopy: 2-amino-1-phenylethanol and 2-methylamino-1-phenylethanol.[Pubmed:19505067]

J Phys Chem A. 2009 Jul 9;113(27):7769-73.

We report a free jet microwave absorption study of 2-Amino-1-phenylethanol and 2-methylamino-1-phenylethanol, which are analogues of noradrenaline and adrenaline, respectively. The spectra, recorded under different expansion conditions and with different carrier gases, show the presence of several conformational species: two conformers for 2-Amino-1-phenylethanol and three for 2-methylamino-1-phenylethanol. The assignment is based on the comparison of the experimental rotational constants and the orientation of the molecular dipole moment with the ones predicted by theoretical methods and allows the univocal identification of all observed conformers while intensity measurements give information on their relative stability. All of the observed conformational species are stabilized by an intramolecular hydrogen bond between the hydroxyl hydrogen atom and the amino nitrogen atom, whereas the alkylamino side chain can be in the extended anti or folded gauche conformation. The presence of the bulky methyl group substituent on the alkylamino side chain of 2-methylamino-1-phenylethanol influences the relative stability of the conformers.

The effect of solvation on biomolecular conformation: 2-amino-1-phenylethanol.[Pubmed:17672488]

J Phys Chem B. 2007 Aug 23;111(33):9940-54.

Small molecule neurotransmitters form one the most important classes of pharmaceutical molecules. While the behavior of these molecules in their neutral forms in the gas phase is well understood, their behavior in more biologically relevant scenarios (protonated and in aqueous solution) has received comparatively little attention. Here we address this problem by using molecular mechanics simulations to build up a detailed picture of the conformational behavior of 2-Amino-1-phenylethanol, a noradrenaline analogue, in aqueous solution in both its neutral and protonated forms. For the sake of comparison, equivalent simulations are also performed on the gas-phase molecules and gas-phase hydrated clusters. These calculations reveal the important role that water has to play in determining the conformational preferences and dynamic behavior of the molecules. Water molecules are found to bridge between the various functional groups within the molecule, significantly affecting their relative stabilities in comparison to the gas-phase values. The reorganization of these solvation structures also provides a mechanism for conformational interconversion. The role of the solvent in mediating interactions between the various functional groups within the molecule suggests that in noradrenaline the catechol groups will be able to interact, albeit indirectly, with the other functional groups, thereby influencing the behavior of the molecule.

Solvent control of optical resolution of 2-amino-1-phenylethanol using dehydroabietic acid.[Pubmed:18219414]

Org Biomol Chem. 2008 Feb 7;6(3):458-63.

The optical resolution of 2-Amino-1-phenylethanol (2-APE) by the solvent switch method was investigated using dehydroabietic acid (DAA), a natural chiral acid obtained as one of the main components of disproportionated rosin. The solvent dependency of optical rotation measurements of 2-APE, DAA and the diastereomeric salts suggested solvent control of optical resolution. Both (R)- and (S)-2-APE were resolved, as the first success for aminoalcohols, only by changing the resolving solvents: (S)-2-APE was obtained in high optical purity by a single crystallization operation with polar solvents (epsilon > 50), whereas the efficiency was lower for (R)-2-APE using less polar solvents (20 < epsilon < 40). The results were compared and discussed with reference to the crystal structures of the diastereomeric salts.

Description

2-Amino-1-phenylethanol is an analogue of noradrenaline.

Keywords:

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