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[ CAS No. 18063-02-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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2D 3D

Chemical Structure| 18063-02-0

Chemical Structure| 18063-02-0

Structure of 18063-02-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18063-02-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 18063-02-0 ]

SDS Specification

Alternatived Products of [ 18063-02-0 ]

Product Citations

Product Details of [ 18063-02-0 ]

CAS No. :	18063-02-0	MDL No. :	MFCD00000659
Formula :	C₇H₃ClF₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRHUZEVERIHEPT-UHFFFAOYSA-N
M.W :	176.55	Pubchem ID :	87438
Synonyms :

Calculated chemistry of [ 18063-02-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.54
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.227 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.468 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0536 mg/ml ; 0.000303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Safety of [ 18063-02-0 ]

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2920
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 18063-02-0 ]

* 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 [ 18063-02-0 ]

[ 18063-02-0 ] Synthesis Path-Downstream 1~4

1
[ 7579-20-6 ]
[ 18063-02-0 ]
2-(2,6-difluoro-phenyl)-pyrido[3,4-<i>d</i>][1,3]oxazin-4-one [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2000,vol. 8,p. 2803 - 2812

2
[ 369-26-6 ]
[ 18063-02-0 ]
[ 1160624-36-1 ]

Yield	Reaction Conditions	Operation in experiment
52%	With triethylamine; at 20℃; for 1.5h;	Step C: Methyl 3-[(2,6-difluorophenyl)carbonyl]amino}-4-fluorobenzoate; To a solution of <strong>[369-26-6]methyl 3-amino-4-fluorobenzoate</strong> (5.5 g, 33 mmol) in DCM (100 ml_) was added TEA (6.8 ml_, 49 mmol) and 2,6-difluorobenzoyl chloride (4.3 ml_, 34 mmol). After 90 min at rt, the reaction mixture was washed with H2O and concentrated to a brown oil. The product was purified by column chromatography (eluting with 30-60percent EtOAc /hexanes) to generate the desired product in 52percent yield (5.37 g, 17 mmol). MS (ESI) m/z = 310 [M+Hf .

Reference： [1]Patent: WO2009/76140,2009,A1 .Location in patent: Page/Page column 187

3
[ 1585-90-6 ]
[ 18063-02-0 ]
[ 1333082-91-9 ]

Reference： [1]Journal of the American Chemical Society,2011,vol. 133,p. 14892 - 14895

4
[ 1585-90-6 ]
[ 18063-02-0 ]
(+/-)-2-((3aS,4S,7aR)-4-(2-acetoxyethyl)-1,3-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-2(3H)-yl)ethyl 2,6-difluorobenzoate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2011,vol. 133,p. 14892 - 14895

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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Robinson Annulation ? Rosenmund Reduction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 18063-02-0 ]

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Code	Phrase
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Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H261	In contact with water releases flammable gas
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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