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[ CAS No. 1072103-29-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1072103-29-7
Chemical Structure| 1072103-29-7
Chemical Structure| 1072103-29-7
Structure of 1072103-29-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1072103-29-7 ]

CAS No. :1072103-29-7 MDL No. :MFCD18251373
Formula : C10H12N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JMXNPUFRQXPBAT-UHFFFAOYSA-N
M.W : 208.21 Pubchem ID :58252580
Synonyms :

Calculated chemistry of [ 1072103-29-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.92
TPSA : 62.66 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) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : -1.24
Log Po/w (SILICOS-IT) : 0.79
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 5.42 mg/ml ; 0.026 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 9.42 mg/ml ; 0.0452 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.59
Solubility : 5.34 mg/ml ; 0.0256 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 1072103-29-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1072103-29-7 ]

* 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 [ 1072103-29-7 ]
  • Downstream synthetic route of [ 1072103-29-7 ]

[ 1072103-29-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1301214-68-5 ]
  • [ 1072103-29-7 ]
YieldReaction ConditionsOperation in experiment
71%
Stage #1: Reflux
Stage #2: With hydrogenchloride In water
25percent KOH (100 mL) was added to 4-[6-(piperidin-1-ylcarbonyl)pyridin-3-yl]morpholine (18.3 g), and the mixture was refluxed and then neutralized with HCl.
The solution was evaporated in vacuum, and the product was extracted with hot isopropanol to give the title compound (yield 71percent, 11.5 g).
+ESI MS (M+H) 209.7; 1H NMR (400 MHz, DMSO-d6) δ ppm 8.34 (br. s., 1H), 8.03 (d, 1H), 7.65 (dd, 1H), 3.75 (br. s., 4H), 3.40 (br. s., 4H).
71%
Stage #1: Reflux
Stage #2: With hydrogenchloride In water
25percent KOH (100 ml_) was added to 4-[6-(piperidin-1-ylcarbonyl)pyridin-3- yl]morpholine (18.3 g), and the mixture was refluxed and then neutralized with HCI. The solution was evaporated in vacuum, and the product was extracted with hot isopropanol to give the title compound (yield 71 percent, 11.5 g). +ESI MS (M+H) 209.7; 1H NMR (400 MHz, DMSO-c/6) ppm 8.34 (br. s., 1 H), 8.03 (d, 1 H), 7.65 (dd, 1 H), 3.75 (br. s., 4 H), 3.40 (br. s., 4 H).
Reference: [1] Patent: US2011/111046, 2011, A1, . Location in patent: Page/Page column 15
[2] Patent: WO2011/58473, 2011, A1, . Location in patent: Page/Page column 30
  • 2
  • [ 60891-70-5 ]
  • [ 1072103-29-7 ]
Reference: [1] Patent: US2011/111046, 2011, A1,
[2] Patent: WO2011/58473, 2011, A1,
  • 3
  • [ 4548-45-2 ]
  • [ 1072103-29-7 ]
Reference: [1] Patent: US2011/111046, 2011, A1,
[2] Patent: WO2011/58473, 2011, A1,
  • 4
  • [ 29682-14-2 ]
  • [ 1072103-29-7 ]
Reference: [1] Patent: US2011/111046, 2011, A1,
[2] Patent: WO2011/58473, 2011, A1,
  • 5
  • [ 30651-24-2 ]
  • [ 1072103-29-7 ]
Reference: [1] Patent: US2011/111046, 2011, A1,
[2] Patent: WO2011/58473, 2011, A1,
  • 6
  • [ 1301214-66-3 ]
  • [ 1072103-29-7 ]
Reference: [1] Patent: US2011/111046, 2011, A1,
[2] Patent: WO2011/58473, 2011, A1,
  • 7
  • [ 1301214-67-4 ]
  • [ 1072103-29-7 ]
Reference: [1] Patent: US2011/111046, 2011, A1,
[2] Patent: WO2011/58473, 2011, A1,
  • 8
  • [ 1301214-65-2 ]
  • [ 1072103-29-7 ]
Reference: [1] Patent: US2011/111046, 2011, A1,
[2] Patent: WO2011/58473, 2011, A1,
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