[ CAS No. 408359-52-4 ]

Name: 408359-52-4|1-(3-Cyclopropylphenyl)ethanone|95%
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Quality Control of [ 408359-52-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 408359-52-4 ]

SDS Specification

Alternatived Products of [ 408359-52-4 ]

Product Details of [ 408359-52-4 ]

CAS No. :	408359-52-4	MDL No. :	MFCD06802407
Formula :	C₁₁H₁₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORLYTWCECJKJCQ-UHFFFAOYSA-N
M.W :	160.21	Pubchem ID :	15546464
Synonyms :

Calculated chemistry of [ 408359-52-4 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.1
TPSA :	17.07 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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.271 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.311 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0765 mg/ml ; 0.000478 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Safety of [ 408359-52-4 ]

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 [ 408359-52-4 ]

* 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 [ 408359-52-4 ]
Downstream synthetic route of [ 408359-52-4 ]

[ 408359-52-4 ] Synthesis Path-Upstream 1~2

1
[ 2142-63-4 ]
[ 411235-57-9 ]
[ 408359-52-4 ]

Yield	Reaction Conditions	Operation in experiment
94%	With potassium phosphate tribasic heptahydrate; C₄₅H₅₃ClFeNO₂PPd In water; toluene at 100℃; for 3 h; Inert atmosphere	General procedure: Potassium phosphate (0.75 mmol) and IIe (1 mol percent) was added to the solution of aryl halides (0.25 mmol) and cyclopropylboronic acid (0.5 mmol) in toluene (2.0 mL) and water (100 μL). The mixture was heated to 100 °C for a proper time under nitrogen atmosphere and cooled to room temperature. Water (10 mL) was added and the mixture was extracted with EtOAc (3.x.15 mL), evaporated and purified by chromatography on silica gel.

Reference： [1] Tetrahedron, 2012, vol. 68, # 3, p. 900 - 905
[2] Patent: WO2016/201168, 2016, A1, . Location in patent: Paragraph 0703
[3] Patent: WO2017/214505, 2017, A1, . Location in patent: Paragraph 000559; 000560

2
[ 39172-32-2 ]
[ 23719-80-4 ]
[ 408359-52-4 ]

Yield	Reaction Conditions	Operation in experiment
72%	Stage #1: for 5 h; Heating / reflux Stage #2: for 5 h; Heating / reflux Stage #3: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 1.5 h;	Pd(PPh₃)₄ (640 mg) was added followed by the addition of 2-(3-bromo-phenyl)-2-methyl-[1,3]dioxolane (5.05 g, 20.87 mmol) in 80 mL of tetrahydrofuran. The mixture was refluxed for 5 hours and another portion of cyclopropyl magnesium bromide (made from 2 g of bromocyclopropane and 0.4 g magnesium turnings in 15 mL of tetrahydrofuran) was added and the mixture was again refluxed for 5 hours. The solution was poured into 1 N HCl (150 mL) and stirred at room temperature for 1.5 hours and the mixture was extracted with diethyl ether. The extract was dried (Na₂SO₄) and concentrated. The residue was chromatographed (30percent ethyl acetate/hexanes) to give 3-cyclopropyl-acetylphenone as an oil, 4.05 g, 72 percent.

Reference： [1] Patent: US2004/6058, 2004, A1, . Location in patent: Page/Page column 29

[ 408359-52-4 ] Synthesis Path-Downstream 1~5

1
[ 39172-32-2 ]
[ 23719-80-4 ]
[ 408359-52-4 ]

Yield	Reaction Conditions	Operation in experiment
72%		Pd(PPh3)4 (640 mg) was added followed by the addition of 2-(3-bromo-phenyl)-2-methyl-[1,3]dioxolane (5.05 g, 20.87 mmol) in 80 mL of tetrahydrofuran. The mixture was refluxed for 5 hours and another portion of cyclopropyl magnesium bromide (made from 2 g of bromocyclopropane and 0.4 g magnesium turnings in 15 mL of tetrahydrofuran) was added and the mixture was again refluxed for 5 hours. The solution was poured into 1 N HCl (150 mL) and stirred at room temperature for 1.5 hours and the mixture was extracted with diethyl ether. The extract was dried (Na2SO4) and concentrated. The residue was chromatographed (30% ethyl acetate/hexanes) to give 3-cyclopropyl-acetylphenone as an oil, 4.05 g, 72 %.

Reference： [1]Patent: US2004/6058,2004,A1 .Location in patent: Page/Page column 29

2
[ 408359-52-4 ]
[ 627463-23-4 ]

Yield	Reaction Conditions	Operation in experiment
66%	With bromine; In 1,4-dioxane; at 20℃; for 0.5h;	3-Cyclopropyl-acetylphenone (2.04 g, 12.75 mmol) was dissolved in 1,4-dioxane (15 mL) and bromine (2.08 g, 13 mmol) was added dropwise. After the addition, the solution was stirred at room temperature for 30 minute. and the solvent was removed on a rotary evaporator. The residue was chromatographed (30% ethyl acetate/hexanes) to give a pale yellow solid. 2.0 g, 66%. 1H NMR(CDCl3, 300MHz), ? 0.65-0.70 (s, 2H), 0.95-1.10(m, 2H), 1.87-2.05(m, 1H), 4.45(s, 2H), 7.24-7.43(m, 2H), 7.65-7.80(m, 2H).
	With bromine; In 1,4-dioxane; at 0 - 25℃; for 15h;	General procedure: To a solution of Compound 13A (5.36 g, 40 mmol) in Et2O (5 mL) was dropped neat Br2(2 mL, 40 mmol) at 0 C. It was stirred at 25 C for 15 hours and quenched with a saturated Na2S2O4solution. It was stirred for 20 minutes and extracted with ethyl acetate (20 mL x 3). The combined organic layers was washed with brine (40 mL), dried over anhydrous sodium sulfate, filtered, and concentrated. The crude product was purified with flash column chromatography on silica gel (ethyl acetate in petroleum ether, from 0% to 10% v/v) to yield Compound 13B: LC-MS (ESI) m/z: non-ionizable compound under routine conditions used. ] Compounds 78B, 78C, and 78 were synthesized by employing the procedures described for Compounds 13B, 1B, and 1 using Compounds 60A, using 1,4-dioxane as solvent, 78B, 4-chloroaniline, heated at 50 C, 78C, and 1-chloro-4-isocyanatobenzene in lieu of Compounds 13A, using diethyl ether as solvent, 1A, 4-bromoaniline, stirred at room temperature, 1B, and 1-bromo-4-isocyanatobenzene. Compound 78B: LC-MS (ESI) m/z: non-ionizable compound under routine conditions used;1H-NMR (CDCl3, 400 MHz): delta (ppm) 0.72-0.77 (m, 2H), 1.00-1.05 (m, 2H), 1.93-1.95 (m, 1H), 4.44 (s, 2H), 7.29-7.38 (m, 2H), 7.69-7.77 (m, 2H). Compound 78C: LC-MS (ESI) m/z: 286 [M+H]+. Compound 78: LC-MS (ESI) m/z: 439 [M+H]+;1H-NMR (DMSO-d6, 400 MHz): delta (ppm) 0.49-0.53 (m, 1H), 0.62- 0.66 (m, 1H), 0.88-0.90 (m, 2H), 1.82-1.88 (m, 1H), 4.01 (d, J = 10.8 Hz, 1H), 4.11 (d, J = 10.8 Hz, 1H), 6.92-6.94 (m, 1H), 7.15-7.18 (m, 1H), 7.24-7.28 (m, 3H), 7.31-7.33 (m, 1H), 7.37-7.43 (m, 4H), 7.61 (s, 1H), 7.68-7.72 (m, 2H).

Reference： [1]Patent: US2004/6058,2004,A1 .Location in patent: Page/Page column 29
[2]Patent: WO2017/214505,2017,A1 .Location in patent: Paragraph 000388; 000389; 000559; 000561

3
C₁₃H₁₈BrNO₄S [ No CAS ]
[ 408359-52-4 ]
(3S*,4S*,5R*)-3-(3-bromo-4-methoxy-benzyl)-5-[(R*)-1-(3-cyclopropyl-phenyl)-ethylamino]-1,1-dioxo-hexahydro-1λ6-thiopyran-4-ol [ No CAS ]
(3S*,4S*,5R*)-3-(3-bromo-4-methoxy-benzyl)-5-[(S*)-1-(3-cyclopropyl-phenyl)-ethylamino]-1,1-dioxo-hexahydro-1λ6-thiopyran-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 7: (3S,4S,5R)-3-(3-Bromo-4-hvdroxv-benzyl)-5-r(S)-1 -(3-cvclopropyl- phenyl)-ethylamino]-1,1-dioxo-hexahydro-1lambda6-thiopyran-4-ol tfifluoroacetatea) (3S,4S,5R)-3-(3-Bromo-4-methoxy-benzyl)-5-[(S)-1-(3-cyclopropyl-phenyl)- ethylamino]-1 ,1 -dioxo-hexahydro-1 lambda6-thiopyran-4-ol; A solution of (3R,4S,5S)-3-amino-5-(4-methoxy-3-propyl-benzyl)-1 ,1-dioxo-hexahydro- 1 lambda6*thiopyran-4-ol (0.265 g, 0.7 mmol) and <strong>[408359-52-4]1-(3-cyclopropyl-phenyl)-ethanone</strong> (0.232, 1.4 mmol) in iso-pentanol (5 ml_) is heated at reflux for 16 h. The reaction mixture is diluted with MeOH (10 mL) and AcOH (0.3 mL) and NaBH3CN (0.17 g, 2.8 mmol) is added at 25 0C and stirred for 30 min. The reaction mixture is evaporated, basified with K2Ctheta3-solution and extracted with EtOAc. The combined organic layers are washed with brine, dried over MgSO4 and evaporated. The pure 5-(S)- and 5-(R)-diastereoisomers are obtained after separation by flash-chromatography on silica gel (hexane-EtOAc 1 :2 to EtOAc) as white solids: TLC (CH2CI2-MeOH 19:1 ) Rf=0.58 and 0.36; ESIMS [M+H+NH3] +=508, 510; 1H-NMR (400 MHz, CDCI3): delta 7.38 (d, J=I Hz, 1 H), 7.0-7.35 (m, 5H), 6.84 (d, J=7Hz, 1 H), 3.9 (m, 4H), 3.46 (m, 1 H), 2.5-3.2 (m, 8H), 2.24 (m, 1 H), 1.94 (m, 1 H), 1.42 (d, J=7Hz, 3H), 1.02 (m, 2H), 0.75 (m, 2H).

Reference： [1]Patent: WO2007/93621,2007,A1 .Location in patent: Page/Page column 25

4
[ 2142-63-4 ]
[ 411235-57-9 ]
[ 408359-52-4 ]

Yield	Reaction Conditions	Operation in experiment
94%	With potassium phosphate tribasic heptahydrate; C45H53ClFeNO2PPd; In water; toluene; at 100℃; for 3h;Inert atmosphere;	General procedure: Potassium phosphate (0.75 mmol) and IIe (1 mol %) was added to the solution of aryl halides (0.25 mmol) and cyclopropylboronic acid (0.5 mmol) in toluene (2.0 mL) and water (100 muL). The mixture was heated to 100 C for a proper time under nitrogen atmosphere and cooled to room temperature. Water (10 mL) was added and the mixture was extracted with EtOAc (3×15 mL), evaporated and purified by chromatography on silica gel.
	With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 20 - 100℃; for 16h;Inert atmosphere;	To a stirred solution of 1-(3-bromophenyl) ethan-1-one (2 g, 10 mmol) in toluene: EtOH: water (1: 1: 1, 40 mL) at room temperature under an argon atmosphere were added cyclopropylboronic acid (1.2 g, 15 mmol), potassium phosphate (4.2 g, 20 mmol) and purged under argon for 15 mm. Then Pd(PPh3)4 (580 mg, 0.5 mmol) was added to the reaction mixture at room temperature. The reaction mixture was stirred at 100 C for 16 h. After consumption of starting material (monitored by TLC), the reaction mixture was diluted with water (50 mL) and extracted with EtOAc (2 x 50 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo. The crude material was purified by column chromatography using 5-20% EtOAc: Hexane to afford ]-(3-cyclopropylphenyl) ethan-1-one (1.25 g, crude) as colorless liquid. TLC: 20% EtOAc Hexane (R1 0.4).
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate; In water; toluene; at 100℃; for 3h;Inert atmosphere;	To a solution of Compound 60A (7.96 g, 40 mmol) in toluene (100 mL) was added cyclopropylboronic acid (6.88 g, 80 mmol), PdCl2(dppf) (326 mg, 0.4 mmol), K3PO4(25.4 g, 120 mmol), and H2O (5 mL) and heated at 100oC under nitrogen atmosphere for 3 hours. The reaction mixture was concentrated under reduced pressure. The residue was purified by column chromatography on silica gel (100% petroleum ether) to affordCompound 78A: LC-MS (ESI) m/z: non-ionizable compound under routine conditions used;1H-NMR (CDCl3, 400 MHz): delta (ppm) 0.72-0.76 (m, 2H), 0.98-1.03 (m, 2H), 1.92-1.98 (m, 1H), 2.59 (s, 3H), 7.25-7.35 (m, 2H), 7.66-7.73 (m, 2H).

Reference： [1]Tetrahedron,2012,vol. 68,p. 900 - 905
[2]Patent: WO2016/201168,2016,A1 .Location in patent: Paragraph 0703
[3]Patent: WO2017/214505,2017,A1 .Location in patent: Paragraph 000559; 000560

5
[ 408359-52-4 ]
C₁₇H₁₆ClNO [ No CAS ]

Reference： [1]Patent: WO2017/214505,2017,A1

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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
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H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
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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
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
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Health hazards
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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. 408359-52-4 ]

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[ 408359-52-4 ] Synthesis Path-Upstream 1~2

[ 408359-52-4 ] Synthesis Path-Downstream 1~5

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Aryls

Ketones

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[ 408359-52-4 ]