[ CAS No. 1113049-61-8 ] {[proInfo.proName]}

Name: 1113049-61-8|Methyl 2-amino-4-fluoro-5-hydroxybenzoate|95%
Brand: Ambeed
SKU: A484942
Rating: 91 (29 reviews)

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Quality Control of [ 1113049-61-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1113049-61-8 ]

SDS Specification

Alternatived Products of [ 1113049-61-8 ]

Product Details of [ 1113049-61-8 ]

CAS No. :	1113049-61-8	MDL No. :	MFCD16159183
Formula :	C₈H₈FNO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSUONMUAAVMIJC-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	56924399
Synonyms :

Calculated chemistry of [ 1113049-61-8 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.11
TPSA :	72.55 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.56 mg/ml ; 0.00845 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.563 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.8 mg/ml ; 0.0151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Safety of [ 1113049-61-8 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1113049-61-8 ]

* 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 [ 1113049-61-8 ]

[ 1113049-61-8 ] Synthesis Path-Downstream 1~13

1
[ 65753-52-8 ]
[ 1113049-61-8 ]
[ 1115639-63-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In dimethyl sulfoxide; at 90.0℃; for 2h;	To a mixture of phenol 16a3 (740 mg, 4.0 mmol) and 2-fluoro-3- trifluoromethylpyridine (990 mg, 6.0 mmol) in anhydrous DMSO (8 ml_) is added powdered potassium carbonate (1.7 g, 12 mmol). The mixture is stirred at 900C for about 2 hours. The mixture is allowed to cool to ambient temperature then is taken in EtOAc (50 mL) and washed with 10% aqueous citric acid, water, saturated aqueous NaHCO3 and brine. The organic phase is dried with MgSO4 and filtered, then concentrated under reduced pressure. The crude residue is diluted in EtOAc and HCI (1 N solution in ether, 5 mL, 5.0 mmol) is added. Solid HCI salt 20a1 is collected by filtration and washed with ether/hexanes (1 :2 mixture).

Reference： [1]Patent: WO2009/18656,2009,A1 .Location in patent: Page/Page column 72

2
[ 1113049-61-8 ]
C₈H₈FNO₃*ClH [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In diethyl ether; dichloromethane; at 20.0℃; for 0.0833333h;	To a mixture of aniline 16a3 (5.00 g, 27 mmol) and DCM (200 mL) is added HCI (1.0 M in ether, 27 mL, 27 mmol). After stirring for 5 minutes at ambient temperature, 2- methoxypropene (3.8 mL, 40 mmol) is added followed by sodium triacetoxyborohydride (11.4 g, 54 mmol) and the mixture is stirred for about 2 hours. The reaction mixture is diluted in EtOAc and washed with saturated aqueous NaHCO3 and brine. The organic phase is dried with MgSO4 then filtered. Silica gel is added to the solution then the solvent is removed under reduced pressure. The silica gel dry packed compound is purified by combiflash (5 to 30% EtOAc/Hex gradient) to isolate i-Pr-aniline 17a1.

Reference： [1]Patent: WO2009/18656,2009,A1 .Location in patent: Page/Page column 69

3
[ 1113049-60-7 ]
[ 1113049-61-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;10 % Pd(OH)2/C; In methanol; ethyl acetate; at 20.0℃; under 1551.49 Torr;	Benzylether 1a3 (56.7g, 186 mmol) is combined with MeOH (300 mL) and EtOAc (300 mL) in a Parr Bomb. The solution is degassed with Ar then Pearlman's catalyst (6 g) is added and the bomb charged with 30 psi of H2 and is stirred at RT overnight. The mixture is filtered and the solvent is removed in vacuo. The residue is triturated with hexane to afford phenol 16a3.
	With hydrogen;palladium dihydroxide; In methanol; ethyl acetate; at 20.0℃; under 1551.49 Torr;	Step 3Benzylether 4a3 (56.7g, 186 mmol) is combined with MeOH (300 mL) and EtOAc (300 mL) in a Parr Bomb. The solution is degassed with Ar then Pearlman's catalyst (6 g) is added. The bomb is charged with 30 psi of H2 and stirred at RT overnight. The mixture is filtered and the solvent removed in vacuo The residue is triturated with hexane to afford phenol 4a4.

Reference： [1]Patent: WO2009/18656,2009,A1 .Location in patent: Page/Page column 68
[2]Patent: WO2009/18657,2009,A1 .Location in patent: Page/Page column 55

4
[ 116-11-0 ]
[ 1113049-61-8 ]
[ 1113049-62-9 ]

Yield	Reaction Conditions	Operation in experiment
		Step 4:Reference: Abdel-Magid, A. F., Carson, K. G., Harris, B. D , Maryanoff, C A.; Shah, R. D. J Org Chem. 1996, 61, 3849To a mixture of phenol 4a4 (5 00 g, 27 mmol) and DCM (200 mL) is added HCI (1.0 M in ether, 27 mL, 27 mmol). After stirring for 5 minutes at ambient temperature, 2- methoxypropene (3.8 mL, 40 mmol) is added followed by NaHB(OAc)3 (11.4 g, 54 mmol). The mixture is stirred for 2 hours. The reaction mixture is diluted in EtOAc and washed with saturated aqueous NaHCO3 and brine. The organic phase is dried with MgSO4 then filtered. Silica gel is added to the solution then the solvent is removed under reduced pressure. The silica gel dry packed compound is purified by combiflash (5 to 30% EtOAc/Hex gradient) to isolate /-Pr-aniline 4a5.

Reference： [1]Patent: WO2009/18657,2009,A1 .Location in patent: Page/Page column 55

5
[ 67-56-1 ]
[ 1113049-59-4 ]
[ 1113049-61-8 ]