[ CAS No. 59016-93-2 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 59016-93-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 59016-93-2 ]

SDS Specification

Alternatived Products of [ 59016-93-2 ]

Product Details of [ 59016-93-2 ]

CAS No. :	59016-93-2	MDL No. :	MFCD00792672
Formula :	C₇H₉BO₃	Boiling Point :	-
Linear Structure Formula :	C₆H₄(CH₂OH)(B(OH)₂)	InChI Key :	PZRPBPMLSSNFOM-UHFFFAOYSA-N
M.W :	151.96	Pubchem ID :	2734706
Synonyms :		Chemical Name :	4-(Hydroxymethyl)benzeneboronic acid

Calculated chemistry of [ 59016-93-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.4
TPSA :	60.69 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 :	Yes
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-1.29
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.91
Consensus Log Po/w :	-0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	14.6 mg/ml ; 0.0964 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	26.2 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	12.0 mg/ml ; 0.0793 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Safety of [ 59016-93-2 ]

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

Application In Synthesis of [ 59016-93-2 ]

* 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.

Downstream synthetic route of [ 59016-93-2 ]

[ 59016-93-2 ] Synthesis Path-Downstream 1~8

1
[ 13195-50-1 ]
[ 59016-93-2 ]
[ 1198096-24-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 20 - 60℃; for 2h;	A solution of compound 52ii (100 mg, 0.48 mmol), 52iii (73 mg, 0.48 mmol), and KOAc (190 mg, 1.92 mmol) in DMF (5 ml) was degassed thrice and PdCl2(drhopf) (36 mg, 0.048 mmol) added to it at rt under an argon atmosphere. The reaction mixture was heated at 6O0C for two hours, diluted with ethyl acetate (EA) and washed with brine. The organic layer was dried, concentrated, and the residue separated by column chromatography on silica gel employing as eluent EA/Hex (0 - 80percent) to yield 52i.

Reference： [1]Patent: WO2007/2931,2007,A2 .Location in patent: Page/Page column 131-132

2
[ 402-43-7 ]
[ 59016-93-2 ]
[ 457889-46-2 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate;PdCl2[dppf]; In tetrahydrofuran; N,N-dimethyl-formamide;	Step 4. Preparation of (4'-Trifluoromethyl-biphenyl-4-yl)-methanol (compound 36D) 1-Bromo-4-trifluoromethyl-benzene (814 mg, 3.62 mmol), 4-hydroxymethylphenylboronic acid (600 mg, 3.98 mmol), cesium carbonate (2.36 g, 7.24 mmol), and PdCl2(dppf) (132 mg, 0.181 mmol) were added to 10 ml of a 1:1 solution of DMF/THF. The reaction was flushed with nitrogen and heated to 90 C. for 1 h. The reaction was cooled, poured into diethyl ether and washed with water (250 ml), brine (150 ml) and dried over anhydrous sodium sulfate. The crude product was filtered through silica gel, eluted with diethyl ether, and concentrated to provide the title compound. MS m/z 251 (M-1).
	With caesium carbonate;palladium dichloride; In tetrahydrofuran; DMF (N,N-dimethyl-formamide); at 90℃; for 1h;Heating / reflux;	Step 1.Preparation of (4'-Trifluoromethyl-biphenyl-4-yl)-methanol (Compound 3A) 1-Bromo-4-trifluoromethyl-benzene (814 mg, 3.62 mmol), 4-hydroxymethylphenylboronic acid (600 mg, 3.98 mmol), cesium carbonate (2.36 g, 7.24 mmol), and PdCl2(dppf) (132 mg, 0.181 mmol) were added to 10 ml of a 1:1 solution of DMF/THF. The reaction was flushed with nitrogen and heated to 90 C. for 1 h.The reaction was cooled, poured into diethyl ether and washed with water (250 ml), brine (150 ml) and dried over anhydrous sodium sulfate.The crude product was filtered through silica gel, eluted with diethyl ether, and concentrated to provide the title compound. MS m/z 251 (M-1).
	With bis-triphenylphosphine-palladium(II) chloride; caesium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; at 90℃; for 1h;Inert atmosphere;	A mixture of Compound 33A (450 mg, 2.0 mmol), 4- (hydroxymethyl)phenylboronic acid (334 mg, 2.2 mmol), CS2CO3 (1.30 g, 4.0 mmol), and Pd(PPh3)Cl2 (140 mg, 0.2 mmol) in DMF/THF (10 mL, 1 : 1 in volume) was heated at 90 C under nitrogen for 1 hour. The mixture was cooled down to room temperature, diluted with diethyl ether (50 mL), washed with water (50 mL x 2) and brine (50 mL), dried over anhydrous sodium sulfate, filtered, and concentrated to give a crude product, which was purified with column chromatography on silica gel (ethyl acetate in petroleum ether, from 0% to 10% v/v) to yield Compound 33B: LC-MS (ESI) m/z: 235 [M-OH]+.

Reference： [1]Patent: US2004/209936,2004,A1
[2]Patent: US2003/225158,2003,A1 .Location in patent: Page 24
[3]Patent: WO2019/104011,2019,A1 .Location in patent: Paragraph 00470-00472

3
[ 76-09-5 ]
[ 59016-93-2 ]
[ 302348-51-2 ]

Yield	Reaction Conditions	Operation in experiment
92%	In tetrahydrofuran; for 22h;Reflux;	A suspension of 4-(hydroxymethyl)phenylboronic acid (1.00 g, 6.6. mmol) and pinacol (0.79 g, 6.7 mmol) in tetrahydrofurane (40 mL) was refluxed over 22 h. During this time the starting materials were completely dissolved. The solvent was removed in vacuum (10 mbar), the residue redissolved in CH2Cl2 / EtOAc and purified by column chromatography on silica gel using the mixture of CH2Cl2 / EtOAc (9/1, v/v) as eluent. Yield 1.4 g (92%). Rf= 0.3 (silica, eluent - CH2Cl2 / EtOAc, 9/1, v/v). 1H NMR (200 MHz, CDCl3), delta in ppm: 1.35 (s, 12H), 4.71 (s, 2H), 7.37 (d, 2H, 3J = 8.2 Hz), 7.81 (d, 2H, 3J = 8.2 Hz).
92%	In tetrahydrofuran; for 22h;Reflux;	Synthesis4-(Hvdroxymethyl)phenylboronic acid pinacol ester:A suspension of 4-(hydroxymethyl)phenylboronic acid (1.00 g, 6.6 mmol) and pinacol (0.79 g, 6.7 mmol) in tetrahydrofurane (40 ml_) was refluxed over 22 h. During this time the starting materials were completely dissolved. The solvent was removed in vacuum (10 mbar), the residue redissolved in CH2CI2 / EtOAc and purified by column chromatography on silica gel using the mixture of CH2CI2 / EtOAc (9/1 , v/v) as eluent. Yield 1.4 g (92%). Rf= 0.3 (silica, eluent - CH2CI2 / EtOAc, 9/1 , v/v). H NMR (200 MHz, CDCI3), delta in ppm: 1.35 (s, 12H), 4.71 (s, 2H), 7.37 (d, 2H, 3J = 8.2 Hz), 7.81 (d, 2H, 3J = 8.2 Hz).
	With magnesium sulfate; In acetonitrile; for 24h;Reflux;	To a stirred solution of 4-(hydroxymethyl) phenylboronic acid (0.4 g, 2.63 mmol) in acetonitrile (15 mL), MgS04 (3 g) and pinacol (0.37 g, 3.15 mmol) are added. The reaction mixture is heated up to about 80C and allowed to reflux for about 24 hours. After completion of the reaction, solvent is evaporated under vacuum. The crude mixture is dissolved in dichloromethane and filtered. The obtained product (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl) methanol (i.e. compound 1) is used for further reaction without purification.

Reference： [1]Journal of the American Chemical Society,2011,vol. 133,p. 756 - 758
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 924 - 934
[3]Patent: EP2497775,2012,A1 .Location in patent: Page/Page column 11
[4]Patent: WO2012/123076,2012,A1 .Location in patent: Page/Page column 21-22
[5]Angewandte Chemie - International Edition,2017,vol. 56,p. 14025 - 14030
    Angew. Chem.,2017,vol. 129,p. 14213 - 14218,6
[6]Angewandte Chemie - International Edition,2019,vol. 58,p. 561 - 565
    Angew. Chem.,2019,vol. 131,p. 571 - 575,5
[7]Organic Letters,2013,vol. 15,p. 4850 - 4853
[8]Angewandte Chemie - International Edition,2017,vol. 56,p. 3206 - 3210
    Angew. Chem.,2017,vol. 129,p. 3254 - 3258,5
[9]Chemical Communications (Cambridge, United Kingdom),2019,vol. 55,p. 3343 - 3346
[10]Angewandte Chemie - International Edition,2017,vol. 56,p. 9155 - 9159
    Angew. Chem.,2017,vol. 129,p. 9283 - 9287,5
[11]Organic and Biomolecular Chemistry,2017,vol. 15,p. 2459 - 2466
[12]Analytical Chemistry,2016,vol. 88,p. 10728 - 10735
[13]Patent: WO2017/33163,2017,A1 .Location in patent: Page/Page column 33; 34

4
[ 1403257-80-6 ]
[ 59016-93-2 ]
[ 1403255-83-3 ]

Yield	Reaction Conditions	Operation in experiment
62%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 100℃; for 4h;Inert atmosphere;	Example 113 Synthesis of N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4'-(hydroxymethyl)-4-methyl-[1,1'-biphenyl]-3-carboxamide To a stirred solution of <strong>[1403257-80-6]5-bromo-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzamide</strong> (200 mg, 0.42 mmol) and 4-(hydroxymethyl)phenylboronic acid (96 mg, 0.63 mmol) in dioxane (2.5 mL), aqueous 2M Na2CO3 solution (0.75 mL, 1.51 mmol) was added and solution was purged with argon for 15 min. Then Pd(PPh3)4 (48 mg, 0.04 mmol) was added and argon was purged again for 15 min. Reaction mass was heated at 100 C. for 4 h. On completion, reaction mixture was diluted with water and extracted with 10% MeOH/DCM (3 times). Combined organic layer was dried over sodium sulphate. Removal of the solvent under reduced pressure followed by column chromatographic purification afforded the title compound (130 mg, 62%). LCMS: 504.15 (M+1)+; HPLC: 98.86% ( 254 nm) (Rt; 4.240; Method: Column: YMC ODS-A 150 mm4.6 mm5mu; Mobile Phase: A; 0.05% TFA in water/B; 0.05% TFA in acetonitrile; Inj. Vol: 10 muL, Col. Temp.: 30 C.; Flow rate: 1.4 mL/min.; Gradient: 5% B to 95% B in 8 min, Hold for 1.5 min, 9.51-12 min 5% B); 1H NMR (DMSO-d6, 400 MHz) delta 11.45 (s, 1H), 8.19 (t, 1H), 7.57 (d, 2H, J=7.2 Hz), 7.39 (s, 1H), 7.37 (d, 2H), 7.21 (s, 1H), 5.85 (s, 1H), 5.20 (t, 1H, J=5.2 Hz), 4.52 (d, 2H, J=5.6 Hz), 4.28 (d, 2H, J=3.6 Hz), 3.81-3.84 (m, 2H), 3.22-3.32 (m, 2H), 3.08-3.09 (m, 2H), 3.01 (m, 1H), 2.24 (s, 3H), 2.20 (s, 3H), 2.10 (s, 3H), 1.65-1.67 (m, 2H), 1.51-1.53 (m, 2H), 0.83 (t, 3H, J=6.4 Hz).

Reference： [1]Patent: US2012/264734,2012,A1 .Location in patent: Page/Page column 157

5
[ 59016-93-2 ]
[ 939-69-5 ]
[ 1421277-81-7 ]

Yield	Reaction Conditions	Operation in experiment
94%	With caesium carbonate; In N,N-dimethyl-formamide; at 60℃;	4-((2-cyanobenzo[d]thiazol-6-yloxy)methyl)phenylboronic acid (6) 2-Cyano-6-hydroxybenzothiazole (2) (150 mg, 0.85 mmol, 1.1 equiv.) and 4-(hydroxymethyl)benzeneboronic acid (5) (166 mg, 0.77 mmol, 1 equiv.) were dissolved in 15 mL dry dimethylformamide (DMF) prior to the addition of cesium carbonate (277 mg, 0.85 mmol, 1 equiv.). The mixture was stirred at 60° C. for 45-50 minutes before it was allowed to cool to room temperature. 100 mL EtOAc was added to the reaction mixture, and the organic phase was washed three times with DI H2O. The aqueous layers were combined and washed three times with EtOAc. All of the organic layers were combined, washed twice with brine, dried over sodium sulfate, and concentrated. The crude material was purified on a silica column (90:10 EtOAc:methanol, dry loaded) to give 225 mg (94percent) of the pure product. 1H NMR (400 MHz, d6-Acetone): delta 5.33 (2H, s), 7.23 (2H, s), 7.45 (1H, dd, J=9.0, 2.6 Hz), 7.52 (2H, d, J=8.0 Hz), 7.93 (3H, m), 8.16 (1H, d, J=8.8 Hz).

Reference： [1]Patent: US2013/287699,2013,A1 .Location in patent: Paragraph 0418; 0430

6
[ 14508-49-7 ]
[ 59016-93-2 ]
[ 127406-08-0 ]

Yield	Reaction Conditions	Operation in experiment
90%	With C46H49BrClFeN3Pd; copper diacetate; caesium carbonate; In 1,4-dioxane; at 110.0℃; for 24h;	General procedure: A 10 mL round-bottom flask was charged with the prescribedamount of catalyst Pd/Cu, aryl chlorides (0.5 mmol), phenylboronicacids containing hydroxymethyl (0.75 mmol), Cs2CO3 (1.0 mmol)and dioxane (5 mL) in air. The reaction mixture was then placedin an oil bath and heated at 110 C for 24 h. After removal of thesolvent, the resulting residue was purified by flash chromatographyon silica gel using CH2Cl2 as eluent. The products 4a-k, and4m are known compounds [6,9] except for 4l and 4n.
90%	With C46H49BrClFeN3Pd; copper diacetate; caesium carbonate; In 1,4-dioxane; at 110.0℃; for 24h;	General procedure: A 10 mL round-bottom flask was charged with the prescribedamount of catalyst Pd/Cu, aryl chlorides (0.5 mmol), phenylboronicacids containing hydroxymethyl (0.75 mmol), Cs2CO3 (1.0 mmol)and dioxane (5 mL) in air. The reaction mixture was then placedin an oil bath and heated at 110 C for 24 h. After removal of thesolvent, the resulting residue was purified by flash chromatographyon silica gel using CH2Cl2 as eluent. The products 4a-k, and4m are known compounds [6,9] except for 4l and 4n.
90%	With C46H49BrClFeN3Pd; copper diacetate; caesium carbonate; In 1,4-dioxane; at 110.0℃; for 24h;	General procedure: A 10 mL round-bottom flask was charged with the prescribedamount of catalyst Pd/Cu, aryl chlorides (0.5 mmol), phenylboronicacids containing hydroxymethyl (0.75 mmol), Cs2CO3 (1.0 mmol)and dioxane (5 mL) in air. The reaction mixture was then placedin an oil bath and heated at 110 C for 24 h. After removal of thesolvent, the resulting residue was purified by flash chromatographyon silica gel using CH2Cl2 as eluent. The products 4a-k, and4m are known compounds [6,9] except for 4l and 4n.

Reference： [1]Inorganica Chimica Acta,2014,vol. 423,p. 11 - 15
[2]Inorganica Chimica Acta,2014,vol. 423,p. 11 - 15
[3]Inorganica Chimica Acta,2014,p. 11 - 15

7
[ 57876-69-4 ]
[ 59016-93-2 ]
[4-(3-methylquinolin-2-yl)phenyl]methanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 90℃; for 19h;Inert atmosphere;	5.1.19 [4-(3-Methylquinolin-2-yl)phenyl]methanol (23) To a suspension of <strong>[57876-69-4]2-chloro-3-methylquinoline</strong> (21, 533 mg, 3.00 mmol) and [4-(hydroxymethyl)phenyl]boronic acid (22, 501 mg, 3.30 mmol) in 1,2-dimethoxyethane (20 mL) were added Pd(PPh3)4 (173 mg, 0.15 mmol) and 1 M Na2CO3 aqueous solution (7.5 mL), and the mixture was stirred at 90 C for 19 h under argon gas atmosphere. After cooling at room temperature, the mixture was partitioned between EtOAc and water. The organic layer was dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by silica gel column chromatography (0-5% MeOH in CHCl3) to give 23 as a pale yellow oil. 1H NMR (DMSO-d6) delta 2.46 (s, 3H), 4.60 (d, 2H, J = 5.7 Hz), 5.27 (t, 1H, J = 5.7 Hz), 7.45 (d, 2H, J = 8.3 Hz), 7.56-7.65 (m, 3H), 7.67-7.73 (m, 1H), 7.93 (d, 1H, J = 8.1 Hz), 7.98 (d, 1H, J = 8.2 Hz), 8.25 (s, 1H); MS (ESI) m/z 250 [M+H]+.

Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 297 - 313

8
[ 59016-93-2 ]
[ 34259-99-9 ]
[ 1187450-90-3 ]

Yield	Reaction Conditions	Operation in experiment
75%	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 100℃;	Aqueous potassium carbonate solution (3.0 M, 17 mL, 51 mmol) was added to a solution of [4-(hydroxymethyl)phenyl]boronic acid (96percent, 4.0 g, 25 mmol) and 4-bromo- 1 ,3-thiazole (96percent, 6.48 g, 37.9 mmol) in 1 ,4-dioxane (75 mL). Tetrakis(triphenylphosphine)palladium(0) (885 mg, 0.766 mmol) was added, and thereaction mixture was heated at 100 00 overnight. After cooling to room temperature, the reaction mixture was diluted with water and extracted several times with ethyl acetate. The combined organic layers were washed with saturated aqueous sodium chloride solution, dried over magnesium sulfate, filtered, and concentrated in vacuo; silica gel chromatography (Gradient: 25percent to 50percent ethyl acetate in heptane) provided the productas a cream-colored solid. Yield: 3.60 g, 18.8 mmol, 75percent. LCMS m/z 192.0 [M+H]. 1H NMR (400 MHz, ODd3) oe 8.92 (d, J=2.0 Hz, 1 H), 7.95 (br d, J=8.2 Hz, 2H), 7.56 (d, J=2.0 Hz, 1H), 7.46 (br d, J=8.3 Hz, 2H), 4.76 (5, 2H).

Reference： [1]Patent: WO2016/9297,2016,A1 .Location in patent: Page/Page column 90; 91; 143

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Technical Information

• Appel Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Friedel-Crafts Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Alcohols • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation • Vilsmeier-Haack Reaction

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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
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.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
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.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
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
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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

[ CAS No. 59016-93-2 ] {[proInfo.proName]}

Quality Control of [ 59016-93-2 ]

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Product Details of [ 59016-93-2 ]

Calculated chemistry of [ 59016-93-2 ] Expand+

Physicochemical Properties

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Lipophilicity

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[ 59016-93-2 ] Synthesis Path-Downstream 1~8

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Filgotinib Related Intermediates

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Organoboron

Aryls

Alcohols

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[ 59016-93-2 ]

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[ 59016-93-2 ]