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[ CAS No. 110859-47-7 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 110859-47-7
Chemical Structure| 110859-47-7
Structure of 110859-47-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 110859-47-7 ]

CAS No. :110859-47-7 MDL No. :MFCD02682010
Formula : C12H18N2O Boiling Point : -
Linear Structure Formula :- InChI Key :CKZVBXBEDDAEFE-UHFFFAOYSA-N
M.W : 206.28 Pubchem ID :2776360
Synonyms :

Calculated chemistry of [ 110859-47-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.93
TPSA : 38.49 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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 5.97 mg/ml ; 0.029 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 26.7 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.32 mg/ml ; 0.00155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 110859-47-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 110859-47-7 ]

* 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 [ 110859-47-7 ]
  • Downstream synthetic route of [ 110859-47-7 ]

[ 110859-47-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 110859-48-8 ]
  • [ 110859-47-7 ]
YieldReaction ConditionsOperation in experiment
69% With hydrazine hydrate In ethanol at 80℃; for 4 h; Into a 50mL-1-neck-rbf, 2-(4-benzylmorpholine-2-yl)methylphthalimide (1.3 g, 3.87 mmol) and hydrazine hydrate(0.38 g, 7.6 mmol) were charged, and EtOH (13 ml) was charged thereto. The mixture was heated to 80, followed by stirring for 4 hours. After the completion of the reaction was monitored with TLC, the resultant solution was cooled to room temperature, and inorganic matters were separated by filtration. The filtrate was vacuum-concentrated, added with 10percent NaOH solution (10 m), and extracted with methylenechloride(20 ml) twice. The extracted organic layer was completely collected, dried with MgSO4, and filtered. The filtrate was vacuum-concentrated to produce a solid. The produced solid was dried in a 60 oven so as to (4-benzylmorpholine-2-yl)methanamine (550 mg, 69 percent). The dried mixture was directly used in the following reaction.
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1406 - 1413
[2] Journal of Medicinal Chemistry, 1993, vol. 36, # 10, p. 1356 - 1363
[3] Patent: WO2012/128582, 2012, A2, . Location in patent: Page/Page column 110
[4] Patent: WO2007/71936, 2007, A1, . Location in patent: Page/Page column 86
  • 2
  • [ 147767-51-9 ]
  • [ 110859-47-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1406 - 1413
[2] Patent: US2012/184543, 2012, A1,
[3] Patent: EP2481739, 2012, A1,
[4] Patent: EP2481739, 2012, A1, . Location in patent: Page/Page column 23-24
[5] Patent: US2012/184543, 2012, A1, . Location in patent: Page/Page column 26
[6] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 17, p. 5721 - 5726
  • 3
  • [ 112913-97-0 ]
  • [ 110859-47-7 ]
YieldReaction ConditionsOperation in experiment
31.6 g With triphenylphosphine In tetrahydrofuran; water at 0 - 20℃; for 12 h; To a stirred solution of 2-azidomethyl-N-benzyl morpholine (100 mg, 0.43 mmol, obtained in the above step) in TI-IF (1,7 mL) cooled at 0 °C, triphenyiphosphine (124.30.47 mmol) and water (0.03 mL, 1.6 mmol) was added. The reaction mixture was gradually warmed to room temperature stirred for 12 hours. The volatiles were removed under reduced pressure and the crude mass was diluted with hydrochloride (2N, 1 mL) and extracted with ether. The aqueous layer was cooled to 0 °C and basified with aqueous NaHCO3 solution to8-9 and extracted with DCM. The combined organic layer was dried over anhydrous Na2SO4and the solvent was removed under reduced pressure to obtain the above titled compound (31.6 mg). Yield: 35 percent for above two steps.‘H - NMR CDC13 (ö ppm): 1.87- 1.95 (1H, m), 2.20 (1H, ddd, J = 3.2, 11.4, 14.6 Hz), 2.65 -2.80 (4H, m), 3.48 - 3.60 (3H, m), 3.68 - 3.76 (IH, m), 3.90 - 3.96 (1H, m), 7.28 - 7.32 (IH, m),7.32 - 7.41 (4H, m).Mass (mlz): 207.3 (M+H).
Reference: [1] Patent: WO2004/35569, 2004, A2, . Location in patent: Page/Page column 88
[2] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1406 - 1413
[3] Patent: US4870074, 1989, A,
[4] Patent: WO2015/92804, 2015, A1, . Location in patent: Page/Page column 38; 39
  • 4
  • [ 79-37-8 ]
  • [ 259538-37-9 ]
  • [ 110859-47-7 ]
Reference: [1] Patent: EP997474, 2000, A1,
[2] Patent: US6180627, 2001, B2,
  • 5
  • [ 104-63-2 ]
  • [ 110859-47-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1406 - 1413
[2] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1406 - 1413
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1406 - 1413
[4] Patent: US2012/184543, 2012, A1,
[5] Patent: EP2481739, 2012, A1,
[6] Patent: EP2481739, 2012, A1,
[7] Patent: US2012/184543, 2012, A1,
[8] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 17, p. 5721 - 5726
[9] Patent: WO2012/128582, 2012, A2,
[10] Patent: WO2015/92804, 2015, A1,
  • 6
  • [ 40987-25-5 ]
  • [ 110859-47-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 10, p. 1356 - 1363
[2] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1406 - 1413
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1406 - 1413
[4] Patent: WO2012/128582, 2012, A2,
[5] Patent: WO2015/92804, 2015, A1,
  • 7
  • [ 112913-96-9 ]
  • [ 110859-47-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1406 - 1413
  • 8
  • [ 1030837-46-7 ]
  • [ 110859-47-7 ]
Reference: [1] Patent: US2012/184543, 2012, A1,
[2] Patent: EP2481739, 2012, A1,
[3] Patent: EP2481739, 2012, A1,
[4] Patent: US2012/184543, 2012, A1,
  • 9
  • [ 100-52-7 ]
  • [ 110859-47-7 ]
Reference: [1] Patent: WO2015/92804, 2015, A1,
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