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[ CAS No. 868689-63-8 ] {[proInfo.proName]}

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Chemical Structure| 868689-63-8
Chemical Structure| 868689-63-8
Structure of 868689-63-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 868689-63-8 ]

CAS No. :868689-63-8 MDL No. :MFCD06200662
Formula : C10H17NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :LGWMTRPJZFEWCX-ZETCQYMHSA-N
M.W : 231.25 Pubchem ID :1519383
Synonyms :

Calculated chemistry of [ 868689-63-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.45
TPSA : 76.07 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) : -7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.24
Solubility : 13.2 mg/ml ; 0.0572 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 6.78 mg/ml ; 0.0293 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.12
Solubility : 177.0 mg/ml ; 0.764 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.14

Safety of [ 868689-63-8 ]

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 [ 868689-63-8 ]

* 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 [ 868689-63-8 ]
  • Downstream synthetic route of [ 868689-63-8 ]

[ 868689-63-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 868689-63-8 ]
  • [ 135065-76-8 ]
YieldReaction ConditionsOperation in experiment
100% With diborane In tetrahydrofuran at 0 - 20℃; for 2 h; To a solution of (S)-4-(tert-butoxycarbonyl)morpholine-2-carboxylic acid (2.50 g, 10.8 mmol) in THF (25 mL) was added dropwise borane (1 M, 20 mL) at 0 °C over 15 mm. After addition,the reaction mixture was warmed to room temperature and stirred for 2 hrs. The reaction was quenched with MeOH/AcOH (9:1, 10 mL) at 0°C. The mixture was then concentrated and the residue was poured into 35 mL of water and 35 mL of EtOAc. The organic layer was washed with saturated Na2CO3 (30 mL) aqueous solution, dried over Na2SO4 and concentrated to give the title compound D186 (2.6 g, 100percent) as colorless oil.LCMS: 118 [M-1 00-’-Hj. tR =1.96 mins. (LCMS condition 3)1H NMR (300 MHz, CHLOROFORM-d): 53.84-3.91 (m, 3H), 3.49-3.68 (m, 4H), 2.70-2.97 (m, 2H), 2.03 (t, 1H), 1.45 (s, 9H);
Reference: [1] Patent: WO2015/113452, 2015, A1, . Location in patent: Page/Page column 123
[2] Patent: US2013/289020, 2013, A1, . Location in patent: Paragraph 0368; 0369
  • 2
  • [ 135065-76-8 ]
  • [ 868689-63-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 20, p. 5550 - 5553
[2] Patent: US2005/245519, 2005, A1, . Location in patent: Page/Page column 25
[3] Patent: US2005/250775, 2005, A1, . Location in patent: Page/Page column 45
  • 3
  • [ 1030837-49-0 ]
  • [ 24424-99-5 ]
  • [ 868689-63-8 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 4, p. 389 - 391
[2] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 8, p. 2562 - 2566
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