[ CAS No. 82683-51-0 ] {[proInfo.proName]}

Name: 82683-51-0|Spiro[4.5]decane-7,9-dione|97%
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SKU: A216809
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Quality Control of [ 82683-51-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 82683-51-0 ]

SDS Specification

Alternatived Products of [ 82683-51-0 ]

Product Details of [ 82683-51-0 ]

CAS No. :	82683-51-0	MDL No. :	MFCD03844397
Formula :	C₁₀H₁₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSKDRFHEYJSVBB-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	4831594
Synonyms :

Calculated chemistry of [ 82683-51-0 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.1
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.96 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	1.62 mg/ml ; 0.00974 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.641 mg/ml ; 0.00385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Safety of [ 82683-51-0 ]

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

Application In Synthesis of [ 82683-51-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 82683-51-0 ]
Downstream synthetic route of [ 82683-51-0 ]

[ 82683-51-0 ] Synthesis Path-Upstream 1~6

1
[ 933-02-8 ]
[ 105-53-3 ]
[ 82683-51-0 ]

Yield	Reaction Conditions	Operation in experiment
56%	Stage #1: Reflux Stage #2: for 24 h; Reflux Stage #3: With hydrogenchloride In water	A mixture of 1 -cyclopentylidene-propan-2-one (1 g, 9.4 mmol) and diethyl malonate (1 .75 g, 1 1 mmol) is added dropwise to a slution of sodium methoxide prepared by dissolving sodium (0.25 g, 1 1 mmol) in MeOH (3 ml_). The mixture is heated to reflux for 2 h, then a hot solution of barium hydroxide (1 1 .23 g, 73 mmol) in 100 ml_ of water is added and the mixture is refluxed for 24 h, then neutralized to pH 6 with diluted hydrochloric acid while still hot and filtered. The filtrate is cooled and acidified to pH 1 with diluted hydrochloric acid, refluxed for 15 min, filtered while hot and then cooled. The formed precipitate is filtered, washed with water and dried to give 0.87 g (56percent) of spiro[4.5]decane-7,9-dione.
46%	Stage #1: With sodium In methanol at 20℃; for 2 h; Reflux Stage #2: With barium(II) hydroxide In methanol; water for 24 h; Reflux	Step ii: spiro[4.51decane-7,9-dione To a 250 mL round bottom flask, was added methanol (3 mL). To the same flask, sodium metal (0.25 g, 0.008 mol) was added portion wise. The reaction mixture was stirred at room temperature until all sodium metal had dissolved. To the same flask, 1 -cyclopentylidenepropan- 2-one (1 g, 0.008 mol) and diethyl malonate (1.75 g, 0.0096 mol) were added drop wise. The resulting mixture was stirred at reflux temperature for 2 h. To the reaction mixture, a solution of barium hydroxide (11.23 g, 0.064 mol) in water (100 mL) was added. The hot reaction mixture was stirred at reflux temperature for 24 h and acidified to pH 6.0 with dil. hydrochloric acid to get the suspension. The hot suspension was filtered to get a clear filtrate. The filtrate was acidified to pH 1.0 with dil. hydrochloric acid and stirred at reflux temperature for 15 min. The hot reaction mixture was filtered to get the filtrate. The filtrate was cooled to room temperature and extracted with ethyl acetate. The organic layer was separated, washed with brine and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure to get the title compound [0.65 g, 46 percent]. NMR (300 MHz, CDC1₃): δ 3.63 (s, 2H), 2.61 (s, 4H), 1.73 - 1.67 (m, 4H), 1.49-1.45 (m, 4H); LC-MS: 167.2 [M+H]⁺.

Reference： [1] Helvetica Chimica Acta, 2001, vol. 84, # 7, p. 2071 - 2088
[2] Patent: WO2012/52451, 2012, A1, . Location in patent: Page/Page column 48
[3] Patent: WO2015/101928, 2015, A1, . Location in patent: Page/Page column 115; 116

2
[ 67570-15-4 ]
[ 82683-51-0 ]

Reference： [1] Helvetica Chimica Acta, 2001, vol. 84, # 7, p. 2071 - 2088

3
[ 38134-31-5 ]
[ 82683-51-0 ]

Reference： [1] Helvetica Chimica Acta, 2001, vol. 84, # 7, p. 2071 - 2088

4
[ 120-92-3 ]
[ 82683-51-0 ]

Reference： [1] Patent: WO2015/101928, 2015, A1,

5
[ 823-91-6 ]
[ 82683-51-0 ]

Reference： [1] Journal of the Chemical Society, 1921, vol. 119, p. 1206

6
[ 141-52-6 ]
[ 82683-51-0 ]

Reference： [1] Journal of the Chemical Society, 1929, p. 719