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[ CAS No. 40594-34-1 ] {[proInfo.proName]}

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Chemical Structure| 40594-34-1
Chemical Structure| 40594-34-1
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Product Details of [ 40594-34-1 ]

CAS No. :40594-34-1 MDL No. :MFCD09037892
Formula : C8H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :LMBFUMXVHAJSNJ-UHFFFAOYSA-N
M.W : 141.21 Pubchem ID :10374545
Synonyms :

Calculated chemistry of [ 40594-34-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.55
TPSA : 20.31 Ų

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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.96
Solubility : 15.3 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (Ali) : -0.5
Solubility : 45.0 mg/ml ; 0.319 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.29
Solubility : 7.24 mg/ml ; 0.0513 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 40594-34-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 40594-34-1 ]

* 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 [ 40594-34-1 ]
  • Downstream synthetic route of [ 40594-34-1 ]

[ 40594-34-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 176661-76-0 ]
  • [ 40594-34-1 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 3, p. 770 - 778
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 11, p. 3099 - 3104
[3] Patent: EP832650, 1998, A2,
[4] Patent: US5708187, 1998, A,
[5] Patent: US5521196, 1996, A,
[6] Patent: US5521197, 1996, A,
[7] Patent: US5998630, 1999, A,
[8] Patent: US5708008, 1998, A,
[9] Patent: US5821240, 1998, A,
  • 2
  • [ 4746-97-8 ]
  • [ 506-59-2 ]
  • [ 40594-34-1 ]
YieldReaction ConditionsOperation in experiment
17% With hydrogenchloride; triethylamine In water; 1,2-dichloro-ethane Reference Example 8
To a suspension of 1,4-cyclohexanedione monoethylene-ketal (3.82 g, 24.6 mmol) and dimethylamine hydrochloride (2.00 g, 24.6 mmol) in 1,2-dichloroethane (50 ml) were dropwise added triethylamine (4.2 ml, 29.6 mmol) and DBU (1,8-diazabicyclo-[5.4.0]-7-undecene) (4.4 ml), and the mixture was stirred for 10 minutes.
To the mixture was added triacetoxyborohydride (7.68 g, 34.4 mmol), and the mixture was stirred for 4.5 hours.
Precipitate was filtered off, and the filtrate was concentrated to give crude product (6.34 g), which was dissolved in water (10 ml).
To the mixture was dropwise added concentrated hydrochloric acid (6 ml), and the mixture was stirred for 48 hours.
The reaction mixture was diluted with water and washed twice with ether.
The aqueous layer was made basic with sodium hydroxide and extracted with ether twice.
The extract was washed with saturated sodium chloride solution, dried with potassium carbonate and purified by evaporation to give 4-dimethylaminocyclohexanone (0.59 g, 17percent).
b.p.142-145° C. 1 H-NMR (CDCl3) δ: 1.69-2.13 (4H, m), 2.32 (6H, s), 2.20-2.41 (2H, m), 2.44-2.64 (3H, m).
Reference: [1] Patent: US6096780, 2000, A,
  • 3
  • [ 4746-97-8 ]
  • [ 506-59-2 ]
  • [ 40594-34-1 ]
YieldReaction ConditionsOperation in experiment
17% With triethylamine In water; 1,2-dichloro-ethane REFERENCE EXAMPLE 174
To a suspension of 1,4-cyclohexanedione monoethyleneketal (3.82 g, 24.6 mmol) and dimethylamine hydrochloride (2.00 g, 24.6 mmol) in 1,2-dichloroethane (50 ml) were dropwise added triethylamine (4.2 ml, 29.6 mmol) and DBU (1,8-diazabicyclo-[5.4.0]-7-undecene) (4.4 ml), and the mixture was stirred for 10 minutes.
To the mixture was added triacetoxyborohydride (7.68 g, 34.4 mmol), and the mixture was stirred for 4.5 hours.
Precipitate was filtered off, and the filtrate was concentrated to give crude product (6.34 g), which was dissolved in water (10 ml).
To the mixture was dropwise added concentrated hydro-chloric acid (6 ml), and the mixture was stirred for 48 hours.
The reaction mixture was diluted with water and washed twice with ether.
The aqueous layer was made basic with sodium hydroxide and extracted with ether twice.
The extract was washed with saturated sodium chloride solution, dried with potassium carbonate and purified by evaporation to give 4-dimethylaminocyclohexanone (0.59 g, 17percent).
b.p.142-5° C.; 1 H-NMR (CDCl3) δ:1.69-2.13 (4H, m), 2.32 (6H, s), 2.20-2.41 (2H, m), 2.44-2.64 (3H, m).
Reference: [1] Patent: US6166006, 2000, A,
  • 4
  • [ 172216-51-2 ]
  • [ 40594-34-1 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1995, # 9, p. 2101 - 2110
  • 5
  • [ 172216-52-3 ]
  • [ 40594-34-1 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1995, # 9, p. 2101 - 2110
[2] Journal of Chemical Research, Miniprint, 1995, # 9, p. 2101 - 2110
  • 6
  • [ 4746-97-8 ]
  • [ 40594-34-1 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 3, p. 770 - 778
[2] Patent: US5821240, 1998, A,
  • 7
  • [ 103023-50-3 ]
  • [ 40594-34-1 ]
Reference: [1] Journal of Organic Chemistry, 1957, vol. 22, p. 1146,1151
[2] Journal of Organic Chemistry, 1995, vol. 60, # 5, p. 1391 - 1407
[3] New Journal of Chemistry, 2012, vol. 36, # 9, p. 1897 - 1901
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