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[ CAS No. 605659-03-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 605659-03-8
Chemical Structure| 605659-03-8
Chemical Structure| 605659-03-8
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Product Details of [ 605659-03-8 ]

CAS No. :605659-03-8 MDL No. :MFCD08461787
Formula : C7H14F2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BVYNFUYPUXPMCI-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :2758354
Synonyms :

Calculated chemistry of [ 605659-03-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.31
TPSA : 29.26 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 15.4 mg/ml ; 0.0937 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 35.6 mg/ml ; 0.217 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.59
Solubility : 4.19 mg/ml ; 0.0255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 605659-03-8 ]

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 [ 605659-03-8 ]

* 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 [ 605659-03-8 ]
  • Downstream synthetic route of [ 605659-03-8 ]

[ 605659-03-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 824413-96-9 ]
  • [ 605659-03-8 ]
YieldReaction ConditionsOperation in experiment
80% With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; To a solution of 2-(4,4-difluoropiperidin-1-yl)acetonitrile (480 mg, 3.0 mmol) in THF(10 mL) at ambient temperature was added LAH (228 mg, 6.0 mmol). The reaction mixture wasstirred at ambient temperature overnight before quenching with H20 and aq. NaOH (15percent,1 OmL). The resultant mixture was filtered and he filtrate was concentrated to give a residue which was purified by chromatography (DCM:MeOH = 10:1) to afford 2-(4,4-difluoropiperidin-1-yl)ethanamine (400 mg, 80percent) as a yellow oil.
61% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 1 h; Synthesis of compound 78.3. To a solution of compound 78.2 (0.8g, 4.99mmol, 1 equiv) in THF (5 mL) was added L1AIH4 (1M in THF) (12mL) at 0°C. Reaction was stirred at RT for 1 hrs. Reaction mixture was poured in water (100 mL) and extracted with ethyl acetate (50mL X 3). Organic layers were combined and dried over sodium sulphate and concentrated under reduced pressure to obtain crude which was purified by column chromatography to furnish pure compound 78.3 (0.5g,61percent), MS (ES): m/z 165.2 [M+H]+.
1.19 g With ammonia; hydrogen In methanol at 20℃; for 16 h; Autoclave Step 2: A so[ution of 1 .23 g (7.65 mmo[) (4,4-dif[uoropiperidin-1 -y[)acetonitri[e in30 mL 7M so[ution of ammonia in methano[ was hydrogenated in an autoc[ave (20bar hydrogen pressure) at room temperature for 16 h in the presence of 1.5 gRaney-Nicke[ cata[yst (50 percent wet). For work-up, the cata[yst was fi[trated off andthe fi[trate was concentrated under reduced pressure to give 1.19 g of the tit[e compound which was used without further purification.
Reference: [1] Patent: WO2014/182829, 2014, A1, . Location in patent: Page/Page column 131
[2] Patent: WO2015/131080, 2015, A1, . Location in patent: Paragraph 00534; 00536
[3] Patent: US2006/58308, 2006, A1, . Location in patent: Page/Page column 46
[4] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 1, p. 497 - 501
[5] Patent: WO2015/150449, 2015, A2, . Location in patent: Page/Page column 204
  • 2
  • [ 21987-29-1 ]
  • [ 605659-03-8 ]
Reference: [1] Patent: WO2015/131080, 2015, A1,
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