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[ CAS No. 3970-68-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3970-68-1
Chemical Structure| 3970-68-1
Structure of 3970-68-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3970-68-1 ]

CAS No. :3970-68-1 MDL No. :MFCD11100993
Formula : C6H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :CXBLQEIODBBSQD-UHFFFAOYSA-N
M.W :115.17 Pubchem ID :15649174
Synonyms :

Calculated chemistry of [ 3970-68-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.76
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : -0.26
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.07
Consensus Log Po/w : 0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.46
Solubility : 40.0 mg/ml ; 0.347 mol/l
Class : Very soluble
Log S (Ali) : -0.07
Solubility : 97.4 mg/ml ; 0.845 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.06
Solubility : 9.92 mg/ml ; 0.0861 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3970-68-1 ]

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

Application In Synthesis of [ 3970-68-1 ]

* 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 [ 3970-68-1 ]
  • Downstream synthetic route of [ 3970-68-1 ]

[ 3970-68-1 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 169750-57-6 ]
  • [ 3970-68-1 ]
YieldReaction ConditionsOperation in experiment
72% With palladium on activated charcoal; hydrogen In methanol at 20℃; Inert atmosphere A mixture of the Cbz protected piperidine mt 3-1 (1.5 g, 6.02 mmol) and Pd/C (0.3 g) in methanol (30 mL) was degassed under reduce pressure and purged with hydrogen 358times. The reaction mixture was stirred under hydrogen (50 psi) at room temperature overnight. The reaction mixture was filtered through a pad of Celite and the filtrate wasconcentrated under reduce pressure to provide compound mt 3-2 (500 mg, 72percent), which was used for next step without further purification. MS-ES (m/z): 116.3(M+H) .
Reference: [1] Patent: WO2014/197345, 2014, A2, . Location in patent: Page/Page column 58; 59
[2] Patent: EP1522540, 2005, A1, . Location in patent: Page/Page column 53
[3] Patent: WO2014/194519, 2014, A1, . Location in patent: Page/Page column 52
  • 2
  • [ 406235-30-1 ]
  • [ 3970-68-1 ]
YieldReaction ConditionsOperation in experiment
99% With trifluoroacetic acid In dichloromethane at 20℃; for 1 h; 4-methyl-piperidin-4-ol (Intermediate 79b)A solution of Intermediate 79a (5.50 g, 25.6 mmol) in TFA (20 mL) and DCM (40 mL) was stirred at RT for 1 h. The reaction mixture was applied to SCX- 2 cartridges (2 70 g) and washed with MeOH. The product was eluted with 2M NH3 in MeOH; concentration in vacuo gave the title compound (3.19 g, 99percent). NMR (400 MHz, CDC13): 1.24 (3H, s), 1.51-1.61 (4H, m), 2.75-2.87 (2H, m), 2.89-3.02 (2H, m).
93.46% With trifluoroacetic acid In dichloromethane at 20℃; for 1 h; Synthesis of compound 221.3. To a solution of 221.2 (1.3 g, 6.04 mmol, l .Oeq) in CH2C12 (10 mL) was added trifluoroacetic acid (5mL). The reaction was allowed to stir at room temperature for lh. After completion of reaction, solvent was evaporated under reduced pressure to obtain pure TFA salt of 221.3 (0.650g, 93.46percent). MS(ES): m/z 115.18 [M+H]+.
Reference: [1] Patent: WO2013/83604, 2013, A1, . Location in patent: Page/Page column 278
[2] Patent: WO2015/131080, 2015, A1, . Location in patent: Paragraph 001155; 001157
[3] Patent: US2016/168156, 2016, A1, . Location in patent: Paragraph 0604; 0605
  • 3
  • [ 3970-66-9 ]
  • [ 3970-68-1 ]
Reference: [1] Patent: US2002/65292, 2002, A1,
[2] Patent: WO2013/96744, 2013, A1, . Location in patent: Page/Page column 193
[3] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 3, p. 695 - 700
  • 4
  • [ 626-58-4 ]
  • [ 3970-68-1 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 3, p. 572 - 575
  • 5
  • [ 79099-07-3 ]
  • [ 3970-68-1 ]
Reference: [1] Patent: WO2013/83604, 2013, A1,
[2] Patent: WO2015/131080, 2015, A1,
[3] Patent: US2016/168156, 2016, A1,
  • 6
  • [ 3612-20-2 ]
  • [ 3970-68-1 ]
Reference: [1] Patent: WO2013/96744, 2013, A1,
[2] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 3, p. 695 - 700
  • 7
  • [ 19099-93-5 ]
  • [ 3970-68-1 ]
Reference: [1] Patent: WO2014/194519, 2014, A1,
[2] Patent: WO2014/197345, 2014, A2,
  • 8
  • [ 383869-80-5 ]
  • [ 3970-68-1 ]
  • [ 870070-55-6 ]
YieldReaction ConditionsOperation in experiment
78% With N-ethyl-N,N-diisopropylamine In tetrahydrofuran; chloroform for 1 h; Heating / reflux To a solution of (4-methoxy-7-morpholin-4-yl-benzothiazol-2-yl)-carbamic acid phenyl ester (3.2 g, 8.3 mmol) and N-ethyl-diisopropyl-amine (4.4 ml, 25 mmol) in trichloromethane (50 ml) is added a solution of 4-hydroxy-4-methyl-piperidine in trichloromethane (3 ml) and tetrahydrofurane (3 ml) and the resulting mixture heated to reflux for 1 h.
The reaction mixture is then cooled to ambient temperature and extracted with saturated aqueous sodium carbonate (15 ml) and water (2*5 ml).
Final drying with magnesium sulphate and evaporation of the solvent and recrystallization from ethanol afforded the title compound as white crystals (78percent yield), mp 236° C. MS: m/e=407(M+H+).
Reference: [1] Patent: US2005/261289, 2005, A1, . Location in patent: Page/Page column 7
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