[ CAS No. 39207-65-3 ] {[proInfo.proName]}

Name: 39207-65-3|2-Isobutyrylcyclohexanone|97%
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SKU: A207874
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Quality Control of [ 39207-65-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 39207-65-3 ]

Product Details of [ 39207-65-3 ]

CAS No. :	39207-65-3	MDL No. :	MFCD00466185
Formula :	C₁₀H₁₆O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFOYYSGBGILOQZ-UHFFFAOYSA-N
M.W :	168.23	Pubchem ID :	11469301
Synonyms :

Calculated chemistry of [ 39207-65-3 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.47
TPSA :	34.14 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.82 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	0.902 mg/ml ; 0.00536 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.8 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Safety of [ 39207-65-3 ]

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

Application In Synthesis of [ 39207-65-3 ]

* 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 [ 39207-65-3 ]
Downstream synthetic route of [ 39207-65-3 ]

[ 39207-65-3 ] Synthesis Path-Upstream 1~5

1
[ 108-94-1 ]
[ 79-30-1 ]
[ 39207-65-3 ]

Reference： [1] Journal of the American Chemical Society, 2009, vol. 131, # 49, p. 17980 - 17985
[2] Patent: WO2012/171506, 2012, A1, . Location in patent: Page/Page column 110

2
[ 547-63-7 ]
[ 108-94-1 ]
[ 39207-65-3 ]

Reference： [1] Journal of the American Chemical Society, 2006, vol. 128, # 27, p. 8742 - 8743

3
[ 108-94-1 ]
[ 79-30-1 ]
[ 39207-65-3 ]

Reference： [1] Journal of the American Chemical Society, 2007, vol. 129, # 12, p. 3490 - 3491

4
[ 670-80-4 ]
[ 79-30-1 ]
[ 39207-65-3 ]

Reference： [1] Synthesis, 1989, # 11, p. 864 - 866
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2813 - 2819

5
[ 96520-00-2 ]
[ 39207-65-3 ]

Reference： [1] Bulletin des Societes Chimiques Belges, 1984, vol. 93, # 11, p. 1009 - 1018

[ 39207-65-3 ] Synthesis Path-Downstream 1~46

1
[ 670-80-4 ]
[ 79-30-1 ]
[ 39207-65-3 ]

Reference： [1]Synthesis,1989,p. 864 - 866
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 2813 - 2819

2
[ 39207-65-3 ]
[ 19501-58-7 ]
4,5,6,7-tetrahydro-2-(4-methoxyphenyl)-3-isopropylindazole [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015

3
[ 39207-65-3 ]
[ 1073-70-7 ]
4,5,6,7-tetrahydro-2-(4-chlorophenyl)-3-isopropylindazole [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015

4
[ 39207-65-3 ]
[ 55277-54-8 ]

Reference： [1]Synthesis,1989,p. 864 - 866
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 2813 - 2819

5
[ 96520-00-2 ]
[ 39207-65-3 ]

Reference： [1]Bulletin des Societes Chimiques Belges,1984,vol. 93,p. 1009 - 1018

6
[ 39207-65-3 ]
[ 100-63-0 ]
[ 91266-46-5 ]

Reference： [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015

7
[ 39207-65-3 ]
[ 107-15-3 ]
C₂₂H₃₆N₂O₂ [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1973,vol. 51,p. 505 - 513

8
[ 39207-65-3 ]
[ 2449-05-0 ]
N,N'-bis(benzyloxycarbonyl)-1-hydrazino-1-isobutyryl-cyclohexan-2-one [ No CAS ]
N,N'-bis(benzyloxycarbonyl)-1-hydrazino-1-isobutyryl-cyclohexan-2-one [ No CAS ]

Reference： [1]Synthesis,2005,p. 957 - 960

9
[ 547-63-7 ]
[ 108-94-1 ]
[ 39207-65-3 ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 8742 - 8743

10
[ 108-94-1 ]
[ 79-30-1 ]
[ 39207-65-3 ]
1-cyclohex-1-enyl isobutyrate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 3490 - 3491

11
[ 39207-65-3 ]
2-(4-chlorophenyl)-3-isopropylindazole [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015

12
[ 39207-65-3 ]
2-(4-methoxyphenyl)-3-isopropylindazole [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015

13
[ 39207-65-3 ]
1-methyl-2-phenyl-3-isopropylindazolium triflate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015

14
[ 39207-65-3 ]
[ 75379-01-0 ]

Reference： [1]Journal of the American Chemical Society,1984,vol. 106,p. 6015

15
[ 108-94-1 ]
[ 79-30-1 ]
[ 39207-65-3 ]

Yield	Reaction Conditions	Operation in experiment
		Example 4. Preparation of 3-hydroxy-l-isopropyl-5,6,7,8-tetrahydroisoquinoline-4- carbonitrile Intermediates.3-hydroxy- 1 -isopropyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile intermediates were prepared according to Scheme 3. These intermediate were also used as a substitute for 8-cyclopropyl-6- hydroxy-3,3-dimethyl-3,4-dihydro-lH-pyrano[3,4-c]pyridine-5-carbonitrile (3) in Scheme 1 to produce additional compounds of the invention.S heme 3:Step J: 2-isobutyrylcyclohexanone (12; R=R=H). A 250 mL three-neck round bottom flask equipped with a stirring bar was charged with cyclohexanone (4.91 g, 50 mmol) and 87 mL of dry toluene. The solution was purged with nitrogen and cooled to 0°C. With stirring, a solution of LiHMDS (1.0M soln. in methyl tert-butyl ether, 52.5 mL, 52.5 mmol) was added dropwise, and the reaction mixture was allowed to stir for 2 min at 0°C before isobutyryl chloride (2.66 g, 25 mmol) was added with vigorous stirring. After an additional 2 min at 0°C, the cold bath was removed and after 5 min, the reaction mixture was quenched with acetic acid (20 mL, 50percent AcOH/H20). After partitioning between H20 and ether, the organic layer was washed with brine, dried over anhy. Na2SC>4 and concentrated in vacuo. Flash column chromatography (30 percent ethyl acetate/petroleum ether) afforded 4.4 g of title compound as yellowish oil. MS (ES) M+H expected 169.1 , found 169.1. .H NMR (DMSO-dg) delta 16.36 (s, 1H), 2.85 - 2.96 (m, 1H), 2.38 (qd, J = 6.4, 1.1 Hz, 4H), 1.69 - 1.73 (m, 4H), 1.13 (s, 3H), 1.11 (s, 3H).

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 17980 - 17985
[2]Patent: WO2012/171506,2012,A1 .Location in patent: Page/Page column 110

16
[ 60-12-8 ]
[ 39207-65-3 ]
[ 1241621-67-9 ]
[ 103-48-0 ]

Reference： [1]Chemistry - An Asian Journal,2010,vol. 5,p. 941 - 945

17
[ 870963-59-0 ]
[ 39207-65-3 ]
[ 1189582-81-7 ]

Yield	Reaction Conditions	Operation in experiment
12%	toluene-4-sulfonic acid; In toluene; at 90℃; for 3h;	Example 239 Methyl 4-[(3-(1-methylethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)methyl]benzoate A solution of <strong>[39207-65-3]2-(2-methylpropanoyl)cyclohexanone</strong> (433 mg, 2.58 mmol), methyl 4-(hydrazinyl methyl)benzoate (460 mg, 2.58 mmol), and p-toluenesulfonic acid (100 mg) in toluene (30 mL) was stirred at 90 °C for 3 hours. The solvent was evaporated off under reduced pressure, and t he residue was purified by preparative HPLC to give the titled compound (100 mg, yield 12percent). MS Calcd.: 312; MS Found: 313(M+H). 1 H NMR (400 MHz, CDCl3) delta ppm 1.31 (d, J = 7.2 Hz, 6H), 1.71-1.78 (m, 4H), 2.40 (t, J = 7.2 Hz, 2H), 2.52 (t, J = 7.2 Hz, 2H), 2.97-3.04 (m, 1H), 3.92 (s, 3H), 5.25 (s, 2H), 7.11-7.13 (m, 2H), 7.98-8.00 (m, 2H).

Reference： [1]Patent: EP2269990,2011,A1 .Location in patent: Page/Page column 222

18
[ 39207-65-3 ]
[ 6046-93-1 ]
C₂₀H₃₀CuO₄ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 7646 - 7651

19
[ 39207-65-3 ]
[ 107-91-5 ]
[ 371930-42-6 ]

Yield	Reaction Conditions	Operation in experiment
	With diethylamine; In ethanol; at 20℃; for 72h;	Step K: 3-hydroxy-l-isopropyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (13; R=R=H). To a solution of 2-isobutyrylcyclohexanone (12; 4.33 g, 25.76 mmol) and 2-cyanoacetamide (2.17 g, 25.76 mmol) in 26 mL of EtOH was added diethylamine (2.7 mL, 25.76 mmol). The reaction mixture was stirred at room temperature for 72 hours until LC-MS indicated the complete formation of the product. The reaction mixture was then heated to reflux and enough EtOH was added to make a clear solution. After cooling back to room temperature, the desired product and its regioisomer were precipitated out from EtOH solution. After vacuum filtration and air-dry, 4.1 g of the title compound together with its regioisomer were obtained as a mixture of white solid and used without further purification in the next step. MS (ES) M+H expected 217.1 , found 217.1.

Reference： [1]Patent: WO2012/171506,2012,A1 .Location in patent: Page/Page column 110-111

20
[ 35718-08-2 ]
[ 39207-65-3 ]
[ 1446518-30-4 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 3778 - 3781
[2]Organic Letters,2015,vol. 17,p. 3926 - 3929

21
[ 39207-65-3 ]
[ 1446518-54-2 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 3778 - 3781

22
[ 39207-65-3 ]
[ 1446518-79-1 ]

Reference： [1]Organic Letters,2013,vol. 15,p. 3778 - 3781

23
[ 39207-65-3 ]
3-(8-methylnonoyl)tetronic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 2813 - 2819

24
[ 39207-65-3 ]
[ 5963-14-4 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 2813 - 2819

25
[ 39207-65-3 ]
[ 107-91-5 ]
[ 371930-42-6 ]

Yield	Reaction Conditions	Operation in experiment
59%	With piperidine; In ethanol; at 20℃;	To a solution of 2-isobutyrylcyclohexanone (13g, 0.0772 mol) in ethanol (250 mL) were added 2-cyano acetamide (6.5 g, 0.0772 mol) and catalytic amount of piperidine (3 mL) at RT. After completion of the reaction (by LCMS), the precipitated solids were collected by filtration and dried under vacuum. It was slurred with ethyl acetate to afford (10 g, 59percent) of the titled compound as white solid. 1H NMR (400MHz, DMSO-d6) delta 11.87 (s, 1 H), 3.17-3.10 (m, 1 H), 2.74 (s, 2H), 2.50-2.47 (m, 2H), 1.66 (s, 4H), 1.19-1.17 (d, J = 7.0 Hz, 6H).

Reference： [1]Patent: WO2014/117919,2014,A1 .Location in patent: Page/Page column 39

26
[ 39207-65-3 ]
[ 99850-76-7 ]

Reference： [1]Monatshefte fur Chemie,2013,vol. 144,p. 183 - 190

27
[ 39207-65-3 ]
2-(1-hydroxy-2-methylpropyl)cyclohexanol [ No CAS ]
2-(1-hydroxy-2-methylpropyl)cyclohexanol [ No CAS ]
2-(1-hydroxy-2-methylpropyl)cyclohexanol [ No CAS ]

Reference： [1]Monatshefte fur Chemie,2013,vol. 144,p. 183 - 190

28
[ 39207-65-3 ]
C₂₃H₃₄O₄ [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 3926 - 3929

29
europium(III) chloride hexahydrate [ No CAS ]
[ 39207-65-3 ]
Eu(iButCHex)₃*2H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In ethanol; water; at 60 - 70℃; for 1h;	General procedure: All of the reagents used for syntheses were purchased from Sigma?Aldrich and were analytical grade. To synthesize the Ln(CA)3·2H2O compounds, at first, a water?ethanol (1:1) solution of LnCl3·6H2O was added to an ethanol solution of CA. Then, the 3-N NaOH water solution was dropwise added to the prepared mixture of the lanthanide chloride and CA at heating in a water bath (at 60?70°C) for approximately one hour. A molar ratio of the reagents CA: lanthanide chloride: NaOH was equal to 3:1:3.