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[ CAS No. 53173-70-9 ]

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2D 3D

Chemical Structure| 53173-70-9

Chemical Structure| 53173-70-9

Structure of 53173-70-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 53173-70-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 53173-70-9 ]

SDS

Alternatived Products of [ 53173-70-9 ]

Product Details of [ 53173-70-9 ]

CAS No. :	53173-70-9	MDL No. :	MFCD00720656
Formula :	C₈H₆F₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	188.13 g/mol	Pubchem ID :	21176491
Synonyms :

Calculated chemistry of of [ 53173-70-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.45
TPSA :	46.53 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.58 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.32 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.43 mg/ml ; 0.00759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Safety of [ 53173-70-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H412	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 53173-70-9 ]

* 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 [ 53173-70-9 ]

[ 53173-70-9 ] Synthesis Path-Downstream 1~2

Yield	Reaction Conditions	Operation in experiment
		PREPARATION 20 3-(Difluoromethoxy)-4-hydroxybenzaldehyde The title compound is prepared according to the reaction procedure of Preparation 19. The title product was isolated from the reaction mixture by column chromatography. M.P.: 64-66 C. NMR (300 MHz, CDCl3): delta6.61 (1H, t), delta9.83 (1H, s).

2
[ 53173-70-9 ]
[ 139756-02-8 ]
[ 1393119-47-5 ]

Yield	Reaction Conditions	Operation in experiment
88%	With indium(III) chloride; In acetonitrile; at 20.0℃; for 1.25h;	General procedure: To a solution of aromatic aldehydes 8 (1.0 mmol) in acetonitrile, 4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide 10 (1.0 mmol) and InCl3 (10 mol%) were added at room temparature and the reaction mixture was stirred till the completion of the starting materials (indicated by TLC). The solvent was evoparated and the crude product was triturated with 10% diethyl ether in hexane to obtain the pure product. The product was identified by 1H NMR, 13 C NMR and Mass.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5063 - 5066

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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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