[ CAS No. 906811-49-2 ] {[proInfo.proName]}

Name: 906811-49-2|(2-Amino-3-fluorophenyl)methanol|95%
Brand: Ambeed
SKU: A268184
Rating: 99 (26 reviews)

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3d Animation Molecule Structure of 906811-49-2

Structure of 906811-49-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 906811-49-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 906811-49-2 ]

SDS Specification

Alternatived Products of [ 906811-49-2 ]

Product Details of [ 906811-49-2 ]

CAS No. :	906811-49-2	MDL No. :	MFCD12923270
Formula :	C₇H₈FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INHMLQNOOUDYIQ-UHFFFAOYSA-N
M.W :	141.14	Pubchem ID :	45116727
Synonyms :

Calculated chemistry of [ 906811-49-2 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.93
TPSA :	46.25 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	2.63 mg/ml ; 0.0186 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	3.79 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.07 mg/ml ; 0.00757 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 906811-49-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	3259
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 906811-49-2 ]

* 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.

Upstream synthesis route of [ 906811-49-2 ]
Downstream synthetic route of [ 906811-49-2 ]

[ 906811-49-2 ] Synthesis Path-Upstream 1~1

1
[ 906811-49-2 ]
[ 854538-94-6 ]

Reference： [1] Patent: US2010/331306, 2010, A1, . Location in patent: Page/Page column 20
[2] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5810 - 5831
[3] Advanced Synthesis and Catalysis, 2017, vol. 359, # 13, p. 2191 - 2195

[ 906811-49-2 ] Synthesis Path-Downstream 1~30

1
[ 825-22-9 ]
[ 906811-49-2 ]

Yield	Reaction Conditions	Operation in experiment
		To a round bottomed flask containing 2-amino-3-fluorobenzoic acid (15.7 g, 101 mmol) was added 100 mL of anhydrous THF. The reaction was cooled to 0 C. and lithium aluminum hydride (7.68 g, 202 mmol) was added as a solution in 200 mL of anhydrous Et2O. The reaction was allowed to warm to rt and stirred for 3 h, after which time it was quenched with 7.7 mL water, 7.7 mL of 15% NaOH, and 30 mL of water. The reaction was diluted with 300 mL of Et2O and filtered. The filtrated was dried over MgSO4 and filtered and concd to afford (2-amino-3-fluorophenyl)methanol. 1H NMR (400 MHz, CDCl3) delta 6.91 (ddd, J=10.8, 8.2, 1.2 Hz, 1H), 6.86 (br d, J=7.4 Hz, 1H), 6.64 (td, J=7.6, 5.1 Hz, 1H), 4.69 (s, 1H).
	With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 4.0h;Inert atmosphere;	To a stirred suspension of LiAlH4 (740 mg, 19.5 mmol) in THF (20 mL) was added a solution of 6-fluoroanthranilic acid (1.01 g, 6.51 mmol) in THF (10 mL) at 0 C under an Ar atmosphere and stirred at rt. After 4 h with stirring, AcOEt and saturated Na2SO4 aqueous solution were added to the solution. The resulting solid was removed by filtration and the obtained filtrate was basified (pH 9) with saturated NaHCO3 aqueous solution, and extracted with AcOEt three times. The combined organic extracts were washed with brine, dried over Na2SO4, and evaporated in vacuo. The crude compound was chromatographed on silica gel, but not purified completely. The resulting compound 2a was used for the next reaction without further purification.

Reference： [1]Patent: US2010/331306,2010,A1 .Location in patent: Page/Page column 19
[2]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 5810 - 5831
[3]Advanced Synthesis and Catalysis,2017,vol. 359,p. 2191 - 2195
[4]Organic Letters,2018,vol. 20,p. 6506 - 6510

2
[ 906811-49-2 ]
[ 854538-94-6 ]

Yield	Reaction Conditions	Operation in experiment
	With manganese(IV) oxide; In dichloromethane; at 20℃;	(2-Amino-3-fluorophenyl)methanol (13.5 g, 96 mmol) was dissolved in 319 mL of DCM. Manganese dioxide (66.5 g, 765 mmol, 8 eq) was added and the resultant slurry was stirred at rt overnight. The reaction mixture was filtered through Celite and rinsed with DCM. The filtrate was concd in vacuo to afford 2-amino-3-fluorobenzaldehyde. 1H NMR (400 MHz, CDCl3) delta 9.91 (d, J=2.0 Hz, 1H), 7.32 (dt, J=7.8, 1.2 Hz, 1H), 7.16 (ddd, J=11.4, 8.0, 1.6 Hz, 1H), 6.69 (td, J=7.8, 4.7 Hz, 1H), 6.08 (br s, 2H).
	With manganese(IV) oxide; In dichloromethane; at 20℃; for 23.0h;Inert atmosphere;	General procedure: To a solution of 1a (1.2 g, 7.61 mmol) in CH2Cl2 (20 mL) was added MnO2 (2.6 g, 30.1 mmol) and stirred at rt under an Ar atmosphere. After 23 h with stirring, the reaction mixture was filtrated and evaporated. The residue was crystallized from AcOEt to give 7a (1.0 g, 85%) as a yellow needle crystal.

Reference： [1]Patent: US2010/331306,2010,A1 .Location in patent: Page/Page column 20
[2]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 5810 - 5831
[3]Advanced Synthesis and Catalysis,2017,vol. 359,p. 2191 - 2195
[4]Organic Letters,2019,vol. 21,p. 7143 - 7148

3
[ 906811-49-2 ]
[ 1403213-37-5 ]