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[ CAS No. 1159599-99-1 ] {[proInfo.proName]}

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Chemical Structure| 1159599-99-1
Chemical Structure| 1159599-99-1
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Product Details of [ 1159599-99-1 ]

CAS No. :1159599-99-1 MDL No. :MFCD11976178
Formula : C7H11NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :KOUVDKDABFOPIG-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :53308464
Synonyms :

Calculated chemistry of [ 1159599-99-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 44.73
TPSA : 95.86 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) : -9.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.71
Log Po/w (XLOGP3) : -3.22
Log Po/w (WLOGP) : -1.62
Log Po/w (MLOGP) : -1.43
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : -0.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 1.08
Solubility : 2280.0 mg/ml ; 12.1 mol/l
Class : Highly soluble
Log S (Ali) : 1.78
Solubility : 11300.0 mg/ml ; 59.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.96
Solubility : 20.7 mg/ml ; 0.109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1159599-99-1 ]

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 [ 1159599-99-1 ]

* 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 [ 1159599-99-1 ]
  • Downstream synthetic route of [ 1159599-99-1 ]

[ 1159599-99-1 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 13573-28-9 ]
  • [ 144-62-7 ]
  • [ 1159599-99-1 ]
YieldReaction ConditionsOperation in experiment
51.1%
Stage #1: With magnesium In methanolSonication; Inert atmosphere
Stage #2: for 0.0833333 h; Inert atmosphere
To a solution of 9 (7.5 g, 29.6 mmol) in 500 mL MeOH, magnesium turnings (5.04 g, 207 mmol) were added and reaction mass was sonicated for 1 h. Then solvent was evaporated and 1 L of diethyl ether was added along with sodium sulphate decahydrate (4.21 g, 29.6 mmol) and stirred for 1 h at RT. The reaction mixture was filtered through celite and dried over anhyd. Na2SO4 and then oxalic acid (1.33 g, 14.80 mmol) dissolved in 2 mL EtOH added and stirred for 5 min to get oxalate salt of amine (10) (1.5 g). Yield: 51.1percent; off-white solid; 1H NMR (300 MHz, DMSO-d6) δ (ppm): 4.65 (s, 4H, 2CH2, spiro morpholine), 4.16 (s, 4H, 2CH2, spiro morpholine); LC-MS (ESI + ve) m/z 100.0 [M+H]+.
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 122, p. 475 - 487
[2] Patent: WO2017/15106, 2017, A1, . Location in patent: Page/Page column 138; 139
  • 2
  • [ 174-78-7 ]
  • [ 144-62-7 ]
  • [ 1159599-99-1 ]
Reference: [1] Organic Process Research and Development, 2016, vol. 20, # 3, p. 675 - 682
[2] Fitoterapia, 2014, vol. 92, p. 111 - 115
  • 3
  • [ 1522-92-5 ]
  • [ 1159599-99-1 ]
Reference: [1] Fitoterapia, 2014, vol. 92, p. 111 - 115
[2] European Journal of Medicinal Chemistry, 2016, vol. 122, p. 475 - 487
[3] Patent: WO2017/15106, 2017, A1,
[4] Synthesis (Germany), 2017, vol. 49, # 11, p. 2394 - 2401
  • 4
  • [ 144-62-7 ]
  • [ 1159599-99-1 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 11, p. 2394 - 2401
  • 5
  • [ 13573-28-9 ]
  • [ 1159599-99-1 ]
Reference: [1] Fitoterapia, 2014, vol. 92, p. 111 - 115
  • 6
  • [ 78-71-7 ]
  • [ 1159599-99-1 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 11, p. 2394 - 2401
  • 7
  • [ 2402-83-7 ]
  • [ 1159599-99-1 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 11, p. 2394 - 2401
  • 8
  • [ 46246-91-7 ]
  • [ 1159599-99-1 ]
Reference: [1] Synthesis (Germany), 2017, vol. 49, # 11, p. 2394 - 2401
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