[ CAS No. 480449-99-8 ] {[proInfo.proName]}

Name: 480449-99-8|Benzyl 3-hydroxycyclobutanecarboxylate|97%
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SKU: A112460
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Quality Control of [ 480449-99-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 480449-99-8 ]

CAS No. :	480449-99-8	MDL No. :	MFCD11848893
Formula :	C₁₂H₁₄O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNZBUAFOVHWZNQ-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	22934789
Synonyms :

Calculated chemistry of [ 480449-99-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.78
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.78 mg/ml ; 0.00863 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.91 mg/ml ; 0.00927 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.555 mg/ml ; 0.00269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Safety of [ 480449-99-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 480449-99-8 ]

* 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.

Upstream synthesis route of [ 480449-99-8 ]
Downstream synthetic route of [ 480449-99-8 ]

[ 480449-99-8 ] Synthesis Path-Upstream 1~5

1
[ 480449-99-8 ]
[ 194788-10-8 ]

Reference： [1] Patent: EP1577301, 2005, A1, . Location in patent: Page/Page column 145
[2] Patent: US2005/20645, 2005, A1,
[3] Patent: EP1405852, 2004, A1, . Location in patent: Page 133

2
[ 198995-91-4 ]
[ 480449-99-8 ]

Yield	Reaction Conditions	Operation in experiment
88%	With sodium tetrahydroborate; water In tetrahydrofuran at 0 - 20℃; for 1 h;	Example 261 : 2-N-Methyl-6-[5-(3-phenoxycyclobutyl)-1 ,2,4-oxadiazol-3-yl]-2-N-phenyl- 1 ,3,5-triazine-2,4-diamineTriethylamine (2 mL, 14.04 mmol) and benzyl bromide (1.2 mL, 10.0 mmol) were added to a solution of 3-oxocyclobutane-1-carboxylic acid (1.0 g, 8.77 mmol) in THF (10 mL) and the mixture was stirred at room temperature for 2 h. EtOAc (10 mL) was added and the mixture was washed with water followed by 1 M hydrochloric acid and then brine. The organic layer was dried over sodium sulfate and concentrated under vacuum. The residue was purified by FCC, eluting with a gradient of 0-15percent EtOAc in hexane to afford benzyl 3-oxocyclobutane-1-carboxylate (0.938 g, 53percent). A portion of benzyl 3- oxocyclobutane-1-carboxylate (0.800 g, 3.92 mmol) was dissolved in a mixture of THF (2.5 mL) and water (2.5 mL) and cooled to 0 C. Sodium borohydride (0.051 g, 1.96 mmol) was added and the mixture was stirred at room temperature for 1 h. The mixture was concentrated under vacuum and EtOAc (10 mL) was added. This was washed with water and then brine and the organic layer was then dried over sodium sulfate and concentrated. The residue was purified by FCC, eluting with a gradient of 0-10percent EtOAc in hexane to afford benzyl 3-hydroxycyclobutane-1-carboxylate (0.715 g, 88percent). A portion of benzyl 3-hydroxycyclobutane-1-carboxylate (0.400 g, 1.94 mmol) was dissolved in THF (10 mL) and phenol (0.547 g, 5.83 mmol) and triphenylphosphine (0.662 g, 2.52 mmol) were added. Diethyl azodicarboxylate (0.4 mL, 2.52 mmol) was added gradually and the mixture was stirred at room temperature for 24 h. The mixture was evaporated and then extracted with EtOAc (3 x 10 mL). The organic layer was washed with brine and concentrated under vacuum. The residue was purified by FCC, eluting with a gradient of0- 15percent EtOAc in hexane to afford benzyl 3-phenoxycyclobutane-1-carboxylate (0.450 g, 82percent). A portion of benzyl 3-phenoxycyclobutane-1-carboxylate (0.400 g, 1.42 mmol) was dissolved in EtOH (10 mL) and 10percent palladium on carbon (0.010 g) was added. The mixture was stirred under an atmosphere of hydrogen at room temperature for 2 h. The mixture was filtered and the filtrate was evaporated. The residue was purified by FCC, eluting with a gradient of 0-10percent EtOAc in hexane to afford 3-phenoxycyclobutane-1- carboxylic acid (0.245 g, 95percent). 2-N-Methyl-6-[5-(3-phenoxycyclobutyl)-1 ,2,4-oxadiazol-3- yl]-2-N-phenyl-1 ,3,5-triazine-2,4-diamine was then prepared from 3-phenoxycyclobutane-1- carboxylic acid (0.190 g, 0.985 mmol) and 4-amino-N-hydroxy-6- [methyl(phenyl)amino]-1 ,3,5-triazine-2-carboximidamide (prepared in an analogous manner to Intermediate 1 , 0.150 g, 0.579 mmol) according to the method described for Example 209. The residue was purified by FCC, eluting with 10percent MeOH in hexane to afford the title compound as a mixture of isomers (0.095 g, 42percent).
53%	With methanol; sodium tetrahydroborate In tetrahydrofuran at 0℃; for 0.5 h;	Intermediate 32: benzyl 3-hydroxycyclobutanecarboxylate NaBH₄ (215 mg; 5.68 mmol) was added to the solution of benzyl 3-oxocyclobutanecarboxylate (2.3 g; 11.3 mmol) in THF (30 mL) and MeOH (1.5 mL). The reaction mixture was stirred for 0.5 hour at 0° C., diluted with water (20 mL), and extracted with DCM (50 mL*2). The combined organic layers were dried over anhydrous Na₂SO₄, filtered, concentrated, and purified by reverse phase flash chromatography to afford 1.24 g (53percent) of the title compound as a yellow oil. ¹H NMR (400 MHz, CDCl₃) δ [ppm]: 7.49-7.22 (m, 5H), 5.12 (d, J=4.1 Hz, 2H), 4.28-4.08 (m, 1H), 2.72-2.50 (m, 3H), 2.41-2.09 (m, 3H).
47%	at 0 - 20℃; for 1 h;	To a solution of benzyl 3-oxocyclobutanecarboxylate (17.9 g, 88 mmol) in MeOH (150 ml) at 0°C added sodium borohydride (3.32 g, 88 mmol) slowly. After addition, the reaction mixture was allowed slowly warm up to room temperature. After stirred for one hour, the reaction quenched with ice, extracted with 3x60 ml ethyl acetate. The organic layers were combined, dried over anhydrous sodium sulfate and concentrated under vacuum. Then applied onto a silica gel column and eluted with ethylacetate/hexane 0-100percent. This resulted in 8.5 g (47percent) of benzyl 3hydroxycyclobutanecarboxylate as colorless oil. Then separated by ChiralPak AY-20um (300x20mmI.D). Mobile phase: A for SFC C0₂ and B for isopropanol, gradient 10percent B. This result in trans-benzyl 3-hydroxycyclobutanecarboxylate (4g, Rt = 3.51 min). LC-MS (ES, m/z) C, 2H ₁₄0₃: 206; Found: 207[M+H]⁺, cis-benzyl 3- hydroxycyclobutanecarboxylate (361 mg, 2.83 min). LC-MS (ES, m/z) Ci₂Hi₄0₃: 206; Found: 207[M+H]⁺

Reference： [1] Patent: WO2012/35023, 2012, A1, . Location in patent: Page/Page column 91-92
[2] Patent: US2015/133422, 2015, A1, . Location in patent: Paragraph 0473; 0474
[3] Patent: WO2013/74387, 2013, A1, . Location in patent: Page/Page column 52
[4] Patent: EP1577301, 2005, A1, . Location in patent: Page/Page column 145
[5] Patent: EP1405852, 2004, A1, . Location in patent: Page 133

3
[ 100-39-0 ]
[ 480449-99-8 ]

Yield	Reaction Conditions	Operation in experiment
28%	With triethylamine In tetrahydrofuran at 20℃; for 96 h;	To a solution of 3-hydrxycyclobutanecarboxylic acid (1.03 g, 8.87 mmol) in tetrahydrofuran (15 ml), triethylamine (1.79 g, 17.7 mmol) and benzyl bromide (1.05 ml, 8.83 mmol) were added, and the mixture was stirred at room temperature for 4 days. A saturated aqueous solution of ammonium chloride was added to the reaction mixture, followed by extraction with ethyl acetate. The organic layer was washed with a saturated aqueous solution of sodium bicarbonate and a saturated saline solution, then dried over sodium sulfate and filtered, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography to obtain the title compound (516.9 mg, 28percent). ¹H NMR (CDCl₃, 400 MHz) δ 7.39-7.31 (m, 5H), 5.12 (s, 2H), 4.22-4.15 (m, 1H), 2.71-2.57 (m, 3H), 2.24-2.15 (m, 2H), 2.09-2.06 (m, 1H).

Reference： [1] Patent: EP2876105, 2015, A1, . Location in patent: Paragraph 1528; 1529
[2] Patent: WO2012/35023, 2012, A1,

4
[ 23761-23-1 ]
[ 480449-99-8 ]

Reference： [1] Patent: WO2012/35023, 2012, A1,
[2] Patent: WO2013/74387, 2013, A1,

5
[ 501-53-1 ]
[ 480449-99-8 ]

Reference： [1] Patent: WO2013/74387, 2013, A1,

[ 480449-99-8 ] Synthesis Path-Downstream 1~3

1
[ 198995-91-4 ]
[ 480449-99-8 ]

Yield	Reaction Conditions	Operation in experiment
88%	With sodium tetrahydroborate; water; In tetrahydrofuran; at 0 - 20℃; for 1h;	Example 261 : 2-N-Methyl-6-[5-(3-phenoxycyclobutyl)-1 ,2,4-oxadiazol-3-yl]-2-N-phenyl- 1 ,3,5-triazine-2,4-diamineTriethylamine (2 mL, 14.04 mmol) and benzyl bromide (1.2 mL, 10.0 mmol) were added to a solution of 3-oxocyclobutane-1-carboxylic acid (1.0 g, 8.77 mmol) in THF (10 mL) and the mixture was stirred at room temperature for 2 h. EtOAc (10 mL) was added and the mixture was washed with water followed by 1 M hydrochloric acid and then brine. The organic layer was dried over sodium sulfate and concentrated under vacuum. The residue was purified by FCC, eluting with a gradient of 0-15% EtOAc in hexane to afford <strong>[198995-91-4]benzyl 3-oxocyclobutane-1-carboxylate</strong> (0.938 g, 53%). A portion of benzyl 3- oxocyclobutane-1-carboxylate (0.800 g, 3.92 mmol) was dissolved in a mixture of THF (2.5 mL) and water (2.5 mL) and cooled to 0 C. Sodium borohydride (0.051 g, 1.96 mmol) was added and the mixture was stirred at room temperature for 1 h. The mixture was concentrated under vacuum and EtOAc (10 mL) was added. This was washed with water and then brine and the organic layer was then dried over sodium sulfate and concentrated. The residue was purified by FCC, eluting with a gradient of 0-10% EtOAc in hexane to afford benzyl 3-hydroxycyclobutane-1-carboxylate (0.715 g, 88%). A portion of benzyl 3-hydroxycyclobutane-1-carboxylate (0.400 g, 1.94 mmol) was dissolved in THF (10 mL) and phenol (0.547 g, 5.83 mmol) and triphenylphosphine (0.662 g, 2.52 mmol) were added. Diethyl azodicarboxylate (0.4 mL, 2.52 mmol) was added gradually and the mixture was stirred at room temperature for 24 h. The mixture was evaporated and then extracted with EtOAc (3 x 10 mL). The organic layer was washed with brine and concentrated under vacuum. The residue was purified by FCC, eluting with a gradient of0- 15% EtOAc in hexane to afford benzyl 3-phenoxycyclobutane-1-carboxylate (0.450 g, 82%). A portion of benzyl 3-phenoxycyclobutane-1-carboxylate (0.400 g, 1.42 mmol) was dissolved in EtOH (10 mL) and 10% palladium on carbon (0.010 g) was added. The mixture was stirred under an atmosphere of hydrogen at room temperature for 2 h. The mixture was filtered and the filtrate was evaporated. The residue was purified by FCC, eluting with a gradient of 0-10% EtOAc in hexane to afford 3-phenoxycyclobutane-1- carboxylic acid (0.245 g, 95%). 2-N-Methyl-6-[5-(3-phenoxycyclobutyl)-1 ,2,4-oxadiazol-3- yl]-2-N-phenyl-1 ,3,5-triazine-2,4-diamine was then prepared from 3-phenoxycyclobutane-1- carboxylic acid (0.190 g, 0.985 mmol) and 4-amino-N-hydroxy-6- [methyl(phenyl)amino]-1 ,3,5-triazine-2-carboximidamide (prepared in an analogous manner to Intermediate 1 , 0.150 g, 0.579 mmol) according to the method described for Example 209. The residue was purified by FCC, eluting with 10% MeOH in hexane to afford the title compound as a mixture of isomers (0.095 g, 42%).
53%	With methanol; sodium tetrahydroborate; In tetrahydrofuran; at 0℃; for 0.5h;	Intermediate 32: benzyl 3-hydroxycyclobutanecarboxylate NaBH4 (215 mg; 5.68 mmol) was added to the solution of <strong>[198995-91-4]benzyl 3-oxocyclobutanecarboxylate</strong> (2.3 g; 11.3 mmol) in THF (30 mL) and MeOH (1.5 mL). The reaction mixture was stirred for 0.5 hour at 0 C., diluted with water (20 mL), and extracted with DCM (50 mL*2). The combined organic layers were dried over anhydrous Na2SO4, filtered, concentrated, and purified by reverse phase flash chromatography to afford 1.24 g (53%) of the title compound as a yellow oil. 1H NMR (400 MHz, CDCl3) delta [ppm]: 7.49-7.22 (m, 5H), 5.12 (d, J=4.1 Hz, 2H), 4.28-4.08 (m, 1H), 2.72-2.50 (m, 3H), 2.41-2.09 (m, 3H).
47%	With methanol; sodium tetrahydroborate; at 0 - 20℃; for 1h;	To a solution of <strong>[198995-91-4]benzyl 3-oxocyclobutanecarboxylate</strong> (17.9 g, 88 mmol) in MeOH (150 ml) at 0C added sodium borohydride (3.32 g, 88 mmol) slowly. After addition, the reaction mixture was allowed slowly warm up to room temperature. After stirred for one hour, the reaction quenched with ice, extracted with 3x60 ml ethyl acetate. The organic layers were combined, dried over anhydrous sodium sulfate and concentrated under vacuum. Then applied onto a silica gel column and eluted with ethylacetate/hexane 0-100%. This resulted in 8.5 g (47%) of benzyl 3hydroxycyclobutanecarboxylate as colorless oil. Then separated by ChiralPak AY-20um (300x20mmI.D). Mobile phase: A for SFC C02 and B for isopropanol, gradient 10% B. This result in trans-benzyl 3-hydroxycyclobutanecarboxylate (4g, Rt = 3.51 min). LC-MS (ES, m/z) C, 2H 1403: 206; Found: 207[M+H]+, cis-benzyl 3- hydroxycyclobutanecarboxylate (361 mg, 2.83 min). LC-MS (ES, m/z) Ci2Hi403: 206; Found: 207[M+H]+

	With sodium tetrahydroborate; In tetrahydrofuran; methanol; at 0℃; for 0.5h;	To a mixture of the compound obtained in Referential Example 150 (781 mg), tetrahydrofuran (10 mL), and methanol (0.5 mL) was added sodium borohydride (76 mg) at 0C, and the thus-obtained mixture was stirred at the same temperature for 30 minutes. The reaction mixture was diluted with ethyl acetate, and the diluted mixture was sequentially washed with saturated aqueous sodium hydrogencarbonate and saturated brine, followed by drying over sodium sulfate anhydrate. The solvent was distilled away under reduced pressure, and the residue was purified by silica gel column chromatography (ethyl acetate : hexane = 1:2), to thereby give the title compound (770 mg).1H-NMR(CDCl3) delta:2.13-2.27(3H, m), 2.55-2.71(3H, m), 4.14-4.23(1H, m), 5.12(2H, s), 7.28-7.39(5H, m). MS (FAB) m/z: 207(M+H+).
	With sodium tetrahydroborate; In tetrahydrofuran; methanol; at 0℃; for 0.5h;	[Referential Example 151] benzyl 3-hydroxycyclobutanecarboxylate: sodium borohydride (76 mg) was added to a solution of the compound (781 mg) obtained in Referential Example 150 in a mixed solvent of tetrahydrofuran (10 ml) and methanol (0.5 ml) at 0C, and the mixture was stirred at the same temperature for 30 minutes.. The reaction mixture was diluted with ethyl acetate, and washed with a saturated aqueous solution of sodium hydrogencarbonate and saturated aqueous solution of sodium chloride in that order and dried over anhydrous sodium sulfate.. The solvent was then distilled off under reduced pressure, and the resultant residue was purified by column chromatography on silica gel (ethyl acetate:hexane = 1:2) to obtain the title compound (770 mg).1H-NMR (CDCl3) delta: 2.13-2.27(3H,m), 2.55-2.71(3H,m), 4.14-4.23(1H,m), 5.12(2H,s), 7.28-7.39(5H,m). MS (FAB) m/z: 207(M+H+).

Reference： [1]Patent: WO2012/35023,2012,A1 .Location in patent: Page/Page column 91-92
[2]Patent: US2015/133422,2015,A1 .Location in patent: Paragraph 0473; 0474
[3]Patent: WO2013/74387,2013,A1 .Location in patent: Page/Page column 52
[4]Patent: EP1577301,2005,A1 .Location in patent: Page/Page column 145
[5]Patent: EP1405852,2004,A1 .Location in patent: Page 133

2
[ 480449-99-8 ]
[ 194788-10-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 2.0h;	To a solution of the compound obtained in Referential Example 151 (706 mg) in ethanol (10 mL) was added 10% palladium on carbon (108 mg), and the mixture was stirred at room temperature for 2 hours under hydrogen atmosphere. The catalyst was removed by filtration through Celite, and the filtrate was concentrated under reduced pressure, to thereby give the title compound (399 mg).1H-NMR(CD3OD) delta:2.00-2.21(2H, m), 2.41-2.61(3H, m), 4.01-4.13(1H, m).
	palladium; In ethanol;	REFERENTIAL EXAMPLE 152 3-Hydroxycyclobutanecarboxylic acid: 10% Palladium on carbon (108 mg) was added to a solution of the compound (706 mg) obtained in Referential Example 151 in ethanol (10 ml), and the mixture was stirred at room temperature for 2 hours in a hydrogen atmosphere. After the catalyst was removed by filtration through Celite, the filtrate was concentrated under reduced pressure to obtain the title compound (399 mg). 1H-NMR (CD3OD) delta: 2.00-2.21(2H,m), 2.41-2.61(3H,m), 4.01-4.13(1H,m).
	With hydrogen;palladium 10% on activated carbon; In ethanol; at 20℃; for 2.0h;	[Referential Example 152] 3-Hydroxycyclobutanecarboxylic acid: 10% palladium on carbon (108 mg) was added to a solution of the compound (706 mg) obtained in Referential Example 151 in ethanol (10 ml), and the mixture was stirred at room temperature for 2 hours in a hydrogen atmosphere.. After the catalyst was removed by filtration through Celite, the filtrate was concentrated under reduced pressure to obtain the title compound (399 mg).1H-NMR (CD3OD) delta: 2.00-2.21(2H,m), 2.41-2.61(3H,m), 4.01-4.13(1H,m).

Reference： [1]Patent: EP1577301,2005,A1 .Location in patent: Page/Page column 145
[2]Patent: US2005/20645,2005,A1
[3]Patent: EP1405852,2004,A1 .Location in patent: Page 133

3
[ 13466-38-1 ]
[ 480449-99-8 ]
[ 1438249-51-4 ]

Yield	Reaction Conditions	Operation in experiment
	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 55℃; for 48h;Inert atmosphere;	To a mixture of <strong>[13466-38-1]5-bromo-2-hydroxypyridine</strong> (lg, 5.75 mmol), benzyl 3- hydroxycyclobutanecarboxylate (1.48 g, 7.18 mmol) and triphenylphosphine (1.88 g, 28.7 mmol) in THF (25 ml) at room temperature added diisopropyl azodicarboxylate (1.45 g, 7.18 mmol) dropwise, after that, the reaction mixture was stirred overnight a at 55C for two days under N2. The reaction mixture was cooled to room temperature, then concentrated under vacuum. The residue was dissolved in 20 mL of ethyl acetate, then 80 mL hexane added, stirred for 4 hours. The mixture was filtered andconcentrated, the residue was purified by a silica gel column and eluted with ethyl acetate/hexane 0-50%. This resulted benzyl 3-[(5-bromopyridin-2- yl)oxy]cyclobutanecarboxylate as a white solid. LC-MS (ES, m/z) Ci7Hi6BrN03: 361 ; Found: 362 [M+H]+.

Reference： [1]Patent: WO2013/74387,2013,A1 .Location in patent: Page/Page column 32; 33

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Technical Information

• Acids Combine with Acyl Halides to Produce Anhydrides • Acyl Chloride Hydrolysis • Acyl Group Substitution • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols are Weakly Basic • Alcohols as Acids • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldol Addition • Alkene Hydration • Alkene Hydration • Amide Hydrolysis • Amide Hydrolysis • Amines Convert Esters into Amides • Anhydride Hydrolysis • Appel Reaction • Arndt-Eistert Homologation • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Bouveault-Blanc Reduction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Carbonation of Organometallics • Carboxylate Salt Formation • Carboxylic Acids React with Alcohols to Form Esters • Catalytic Hydrogenation • Chloroalkane Synthesis with SOCI2 • Chromium Reagents for Alcohol Oxidation • Chugaev Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Complex Metal Hydride Reductions • Conversion of Amino with Nitro • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Corey-Kim Oxidation • Decarboxylation of 3-Ketoacids Yields Ketones • Decarboxylation of Substituted Propanedioic • Decomposition of Lithium Aluminum Hydride by Protic Solvents • Deprotection of Cbz-Amino Acids • Deprotonation of Methylbenzene • Dess-Martin Oxidation • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Ester Cleavage • Ester Hydrolysis • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reagents Transform Esters into Alcohols • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Haloalcohol Formation from an Alkene Through Electrophilic Addition • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogenation • Halogenation of Benzene • Hantzsch Pyridine Synthesis • Heat of Combustion • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Hunsdiecker-Borodin Reaction • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydroboration-Oxidation • Hydroboration-Oxidation • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Haloalkanes • Jones Oxidation • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Osmium TetroxideReacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols by DMSO • Oxidation of Aldehydes Furnishes Carboxylic Acids • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Primary Alcohols Furnishes Carboxylic Acids • Oxymercuration-Demercuration • Passerini Reaction • Peptide Bond Formation with DCC • Periodic Acid Degradation of Sugars • Preparation of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkoxides with Alkyllithium • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alcohols • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ritter Reaction • Schmidt Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Sulfonation of Benzene • Swern Oxidation • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Conversion of Carboxylic Acids into Acyl Halides • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Transesterification • Ugi Reaction • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vicinal Anti Dihydroxylation of Alkenes • Vilsmeier-Haack Reaction • Williamson Ether Syntheses

Historical Records

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[ 480449-99-8 ]

Aryls

[ 4958-02-5 ]

3-(Benzyloxy)cyclobutanecarboxylic acid

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[ 1823317-05-0 ]

Benzyl 2-(3-oxocyclobutyl)acetate

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[ 3089-55-2 ]

Benzyl octyl adipate

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[ 54322-10-0 ]

5-(Benzyloxy)-5-oxopentanoic acid

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4-(Benzyloxy)-4-oxobutanoic acid

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[ 107859-98-3 ]

Ethyl 3-(4-(hydroxymethyl)phenyl)propanoate

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Ethyl 3-hydroxy-3-phenylpropanoate

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Benzyl 3-hydroxy-2,2-dimethylpropanoate

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(S)-(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate

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Benzyl 2-hydroxy-2-methylpropanoate

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Esters

[ 1823317-05-0 ]

Benzyl 2-(3-oxocyclobutyl)acetate

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[ 3089-55-2 ]

Benzyl octyl adipate

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[ 54322-10-0 ]

5-(Benzyloxy)-5-oxopentanoic acid

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[ 103-40-2 ]

4-(Benzyloxy)-4-oxobutanoic acid

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[ 53623-42-0 ]

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
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

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}

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. 480449-99-8 ] {[proInfo.proName]}

Quality Control of [ 480449-99-8 ]

Related Doc. of [ 480449-99-8 ]

Product Details of [ 480449-99-8 ]

Calculated chemistry of [ 480449-99-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 480449-99-8 ]

Application In Synthesis of [ 480449-99-8 ]

[ 480449-99-8 ] Synthesis Path-Upstream 1~5

[ 480449-99-8 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 480449-99-8 ]

Aryls

Alcohols

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 480449-99-8 ]