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[ CAS No. 184950-35-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 184950-35-4
Chemical Structure| 184950-35-4
Structure of 184950-35-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 184950-35-4 ]

CAS No. :184950-35-4 MDL No. :MFCD08448154
Formula : C5H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :LZHYUVOFRJAJKS-UHFFFAOYSA-N
M.W : 137.61 Pubchem ID :17750392
Synonyms :

Calculated chemistry of [ 184950-35-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.79
TPSA : 35.25 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) : -9.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -3.7
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : -0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.7
Solubility : 6960.0 mg/ml ; 50.6 mol/l
Class : Highly soluble
Log S (Ali) : 3.55
Solubility : 486000.0 mg/ml ; 3530.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.47
Solubility : 47.0 mg/ml ; 0.341 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 184950-35-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 184950-35-4 ]

* 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 [ 184950-35-4 ]
  • Downstream synthetic route of [ 184950-35-4 ]

[ 184950-35-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 79710-86-4 ]
  • [ 24424-99-5 ]
  • [ 184950-35-4 ]
YieldReaction ConditionsOperation in experiment
10%
Stage #1: With hydrogen; ammonium chloride In methanol; water at 20℃; for 16 h;
Stage #2: With sodium hydroxide In 1,4-dioxane; water at 20℃; for 16 h;
Stage #3: With hydrogenchloride In 1,4-dioxane
A. (Tetrahydrofuran-3-yl)methanamine hydrochloride. A solution of tetrahydrofuran-3-carboxaldehyde (50 wt. percent in water, 5 mL, 25 mmol), ammonium chloride (13 g, 25 mmol), Raney nickel (2 mL slurry) in methanol was reacted in a Parr shaker under 40 psi of hydrogen for 16 h at room temperature. The reaction was filtered through celite and the filtrate concentrated to an oil. The oil was added with dioxane (50 mL), IM sodium hydroxide (50 mL), and di-tert-butyl dicarbonate (5.5 g, 25 mmol). The solution was stirred at room temperature for 16 h. The reaction was extracted with ethyl acetate and water. The organic layer was dried over magnesium sulfate, filtered and concentrated to an oil. The oil was purified on silica gel column (0-20percent ethyl acetate in hexanes) to give a clear oil. The oil was treated with 4N hydrogen chloride in dioxane. The solution was concentrated and triturated with ether to give a white solid, (0.33 g, 10percent yield). MS (ESI) m/z 101.9 [M+l]+.
Reference: [1] Patent: WO2008/51493, 2008, A2, . Location in patent: Page/Page column 173
  • 2
  • [ 165253-28-1 ]
  • [ 184950-35-4 ]
YieldReaction ConditionsOperation in experiment
10 g
Stage #1: With hydrazine hydrate In ethanol at 70℃; for 6 h; Inert atmosphere
Stage #2: at 60℃; for 4 h; Inert atmosphere
Stage #3: With hydrogenchloride In diethyl etherInert atmosphere
Under a nitrogen atmosphere, to a mixture of 14 g of 2-(tetrahydrofuran-3-ylmethyl)-isoindole-1,3-dione and 150 ml of ethanol was added 4.6 g of hydrazine monohydrate, and the mixture was stirred at 70°C for 6 hours. Thereafter, the reaction mixture was filtered, and the residue was washed with ethanol. To the ethanol solution was added 1 ml of a suspension of Raney nickel, and the mixture was stirred at 60°C for 4 hours. The reaction solution was cooled to room temperature, and then filtered. To the filtrate was added 90 ml of a 1 mol/L solution of hydrogen chloride in diethyl ether. The mixture solution was concentrated under reduced pressure to obtain 10 g of a crude product of (tetrahydrofuran-3-yl)-methylamine hydrochloride represented by the following formula.
Reference: [1] Patent: WO2012/133861, 2012, A1, . Location in patent: Page/Page column 208-209
[2] Patent: WO2013/47904, 2013, A1, . Location in patent: Paragraph 0129
[3] Patent: EP2813492, 2014, A1, . Location in patent: Paragraph 0669
[4] Patent: EP2813493, 2014, A1, . Location in patent: Paragraph 0493
  • 3
  • [ 124391-75-9 ]
  • [ 184950-35-4 ]
Reference: [1] Patent: WO2012/133861, 2012, A1,
[2] Patent: WO2013/47904, 2013, A1,
  • 4
  • [ 15833-63-3 ]
  • [ 184950-35-4 ]
Reference: [1] Patent: WO2012/133861, 2012, A1,
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