[ CAS No. 108343-90-4 ] {[proInfo.proName]}

Name: 108343-90-4|2-Amino-2-(2-methoxyphenyl)ethanol|95%
Brand: Ambeed
SKU: A360220
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Quality Control of [ 108343-90-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 108343-90-4 ]

SDS Specification

Alternatived Products of [ 108343-90-4 ]

Product Details of [ 108343-90-4 ]

CAS No. :	108343-90-4	MDL No. :	MFCD08752814
Formula :	C₉H₁₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOHKELIJPISIBB-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	10352062
Synonyms :

Calculated chemistry of [ 108343-90-4 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.58
TPSA :	55.48 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	12.9 mg/ml ; 0.0773 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	25.3 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.54 mg/ml ; 0.00918 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Safety of [ 108343-90-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 108343-90-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 108343-90-4 ]

[ 108343-90-4 ] Synthesis Path-Downstream 1~32

1
[ 108343-89-1 ]
[ 108343-90-4 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 2615 - 2617

2
[ 108343-90-4 ]
[ 105-36-2 ]
[ 108343-91-5 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 2615 - 2617

3
[ 578-57-4 ]
[ 108343-90-4 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 2615 - 2617
[2]Journal of Organic Chemistry,1987,vol. 52,p. 2615 - 2617

4
[ 108343-90-4 ]
[ 108343-95-9 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 2615 - 2617

5
[ 108343-90-4 ]
[ 108343-93-7 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 2615 - 2617

6
[ 108343-90-4 ]
[ 108343-92-6 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 2615 - 2617

7
[ 108343-90-4 ]
[ 108343-94-8 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 2615 - 2617

8
[ 108343-88-0 ]
[ 108343-90-4 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 2615 - 2617

9
[ 24424-99-5 ]
[ 108343-90-4 ]
[ 869984-24-7 ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; at 20℃;	Step 3B:; To the epoxide 3a (1.39 g, 9.27 mmol) in acetone/HzO (20/20 mL) was added sodium azide (904 mg, 13.9 mmol) and the mixture was refluxed for 3 hours. Acetone was removed by evaporation and the aqueous solution was extracted with dichloromethane. The organic layer was dried over MgS04 and concentrated to yield the crude azide, which was redissolved in EtOH (20 mL). Palladium on carbon (10%, 100 mg) was added and the mixture was stirred overnight at room temperature under hydrogen atmosphere. The resulting mixture was filtered through Celite and was concentrated to yield an oil which was dissolved in dichloromethane (20 mL). Di-tert- butyldicarbonate (2.43 g, 11.1 mmol) was added. The mixture was stirred at room temperature overnight, and concentrated to yield 3b as a yellow oil (1.1 g). NMR (CDCl3), No., 7.30 - 7.22 (2H, m), 6.98 - 6.88 (2H, m), 5.58 (1H, brs), 5.07 (1H, brs), 3.85 (3H, s), 3.82 (2H, brs), 1.44 (9H, s).

Reference： [1]Patent: WO2005/113516,2005,A1 .Location in patent: Page/Page column 24

10
2-azido-2-(2-methoxy-phenyl)-ethanol [ No CAS ]
[ 108343-90-4 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃;	Step 3B:; To the epoxide 3a (1.39 g, 9.27 mmol) in acetone/HzO (20/20 mL) was added sodium azide (904 mg, 13.9 mmol) and the mixture was refluxed for 3 hours. Acetone was removed by evaporation and the aqueous solution was extracted with dichloromethane. The organic layer was dried over MgS04 and concentrated to yield the crude azide, which was redissolved in EtOH (20 mL). Palladium on carbon (10%, 100 mg) was added and the mixture was stirred overnight at room temperature under hydrogen atmosphere. The resulting mixture was filtered through Celite and was concentrated to yield an oil which was dissolved in dichloromethane (20 mL). Di-tert- butyldicarbonate (2.43 g, 11.1 mmol) was added. The mixture was stirred at room temperature overnight, and concentrated to yield 3b as a yellow oil (1.1 g). NMR (CDCl3), No., 7.30 - 7.22 (2H, m), 6.98 - 6.88 (2H, m), 5.58 (1H, brs), 5.07 (1H, brs), 3.85 (3H, s), 3.82 (2H, brs), 1.44 (9H, s).

Reference： [1]Patent: WO2005/113516,2005,A1 .Location in patent: Page/Page column 24

11
C₉H₁₁NO₃ [ No CAS ]
[ 108343-90-4 ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 6231 - 6236

12
[ 108343-90-4 ]
[ 67-64-1 ]
C₁₂H₁₇NO₂ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 6231 - 6236

13
[ 108343-90-4 ]
[ 1333109-72-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 4971 - 4984

14
[ 108343-90-4 ]
[ 1333109-73-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 4971 - 4984

15
[ 108343-90-4 ]
[ 1333109-74-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 4971 - 4984

16
[ 108343-90-4 ]
[ 1333109-58-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 4971 - 4984

17
[ 108343-90-4 ]
[ 16136-58-6 ]
[ 1333109-57-1 ]

Yield	Reaction Conditions	Operation in experiment
97%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; at 20℃; for 24h;Inert atmosphere;	To a suspension of HOBt (3.24 g, 23.9 mmol) and WSC (4.60 g, 23.9 mmol) in THF (40 mL) under nitrogen atmosphere, 36 (1.90 g, 11.4 mmol) and 18c (1.29 g, 7.4 mmol) were added. The reaction mixture was stirred at room temperature for 24 h and the solvent was evaporated under reduced pressure. The crude product was dissolved in ethyl acetate, the solution washed with NaHCO3, HCl 2 M and brine, dried over Na2SO4 and evaporated under reduced pressure to afford 37 as a white solid (2.33 g, 97%); mp 93-95 C. 1H NMR (CDCl3) delta: 7.64 (1H, d, J = 8.3 Hz), 7.21-7.43 (5H, m), 7.15 (1H, m), 6.29-7.03 (2H, m), 6.90 (1H, s), 5.51 (1H, m), 4.05 (3H, s), 3.93-4.03 (2H, m), 3.93 (3H, s). 13C NMR (DMSO-d6) delta: 162.1, 156.9, 138.9, 132.9, 129.4, 128.6, 127.6, 126.2, 124.0, 122.0, 120.8, 120.7, 111.3, 111.0, 105.1, 63.8, 56.0, 50.9. Anal. Calcd for C19H20N2O3: C, 70.35; H, 6.21; N, 8.64. Found: C, 70.30; H, 6.27; N, 8.60.

Reference： [1]Bioorganic and Medicinal Chemistry,2011,vol. 19,p. 4971 - 4984

18
[ 75-44-5 ]
[ 108343-90-4 ]
(±)-2-methoxyphenyloxazolidin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%		In a 250-ml triple-neck flask, 4.2 g (25 mmol) of <strong>[108343-90-4]2-amino-2-(2-methoxyphenyl)ethanol</strong> obtained previously and 2.5 g (25 mmol) of KHCO3 are solubilized in 40 ml of water. After 10 min of stirring, it cooled to 0 C. and 3.4 g (25 mmol) of K2CO3, are added and then 17 ml (32.6 mmol) of 20% phosgene in toluene are added dropwise. The medium is stirred at 0 C. for 6 h. The formation of a white product is observed, which is filtered and dried. 3.6 g (18.6 mmol) of 4-(2-methoxyphenyl)oxazolidin-2-one are recovered in the form of a white solid. Yield: 75% . 1H NMR (CDCl3) delta: 3.85 (s, 3H); 4.18 (dd, 1H, J=8.8 and 6.4 Hz); 4.80 (m, 1H); 5.25 (dd, 1H, J=8.6 and 6.4 Hz); 5.46 (is, 1H); 6.90 (m, 1H); 7.01 (m, 1H); 7.32 (m, 2H).

Reference： [1]Patent: US2015/336943,2015,A1 .Location in patent: Paragraph 1233-1236

19
[ 135-02-4 ]
[ 108343-90-4 ]

Reference： [1]Patent: US2015/336943,2015,A1
[2]Patent: WO2005/113516,2005,A1

20
[ 271583-59-6 ]
[ 108343-90-4 ]

Reference： [1]Patent: US2015/336943,2015,A1

21
[ 271583-39-2 ]
[ 108343-90-4 ]

Reference： [1]Patent: US2015/336943,2015,A1

22
[ 271583-23-4 ]
[ 108343-90-4 ]

Reference： [1]Patent: US2015/336943,2015,A1

23
2-(benzylamino)-2-(2-methoxyphenyl)ethanol [ No CAS ]
[ 108343-90-4 ]

Yield	Reaction Conditions	Operation in experiment
95%	With 10 wt% Pd(OH)2 on carbon; ammonium formate; In methanol; at 70℃; for 2.5h;	In a 250-ml triple-neck flask, 7 g (27.2 mmol) of 2-(benzylamino)-2-(2-methoxyphenyl)ethanol obtained previously are solubilized in 100 ml of methanol. 0.7 g of Pd(OH)2/C and 8.6 g (136 mmol) of ammonium formiate are added, and then the medium is brought to 70 C. for 2.5 h. After return to room temperature, the palladium is filtered on Celite, rinsed with 20 methanol and the filtrate is concentrated and purified by flash chromatography on silica gel (eluent: dichloromethane/methanol/NH4OH=90/9/1%). 4.3 g (25.7 mmol) of 2-amino-2-(2-methoxyphenyl)ethanol are recovered in the form of a clear oil. Yield: 95%. 1H NMR (CDCl3) delta: 2.02 (ls, 3H); 3.61 (m, 1H); 3.74 (dd, 1H, J=10.3 and 2.4 Hz); 3.84 (s, 3H); 4.26 (m, 1H); 6.88 (m, 1H); 6.95 (m, 1H); 7.26 (m, 2H).

Reference： [1]Patent: US2015/336943,2015,A1 .Location in patent: Paragraph 1229-1232

24
[ 62717-78-6 ]
[ 108343-90-4 ]