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[ CAS No. 159877-47-1 ] {[proInfo.proName]}

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Chemical Structure| 159877-47-1
Chemical Structure| 159877-47-1
Structure of 159877-47-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 159877-47-1 ]

CAS No. :159877-47-1 MDL No. :MFCD03788463
Formula : C10H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SUHJJLDEYCLBFT-SSDOTTSWSA-N
M.W : 217.26 Pubchem ID :11458612
Synonyms :

Calculated chemistry of [ 159877-47-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.98
TPSA : 64.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 7.28 mg/ml ; 0.0335 mol/l
Class : Very soluble
Log S (Ali) : -2.14
Solubility : 1.56 mg/ml ; 0.00719 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.76
Solubility : 3.81 mg/ml ; 0.0175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 159877-47-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 159877-47-1 ]

* 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 [ 159877-47-1 ]
  • Downstream synthetic route of [ 159877-47-1 ]

[ 159877-47-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 159877-47-1 ]
  • [ 159991-23-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 19, p. 2253 - 2258
[2] Synlett, 2002, # 12, p. 2039 - 2040
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 2, p. 576 - 585
  • 2
  • [ 159877-47-1 ]
  • [ 167216-17-3 ]
YieldReaction ConditionsOperation in experiment
1.3 g
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at -78℃; for 1 h; Inert atmosphere
Stage #2: With sodium hydroxide In water at 20℃; for 1 h;
To a solution of (R)-3-((tert-butoxycarbonyl)amino)butanoate (3.0 g, 14.76 mmol) in tetrahydrofuran (THF) (50 mL) was added aluminum(III) lithium hydride (0.728 g, 19.19 mmol), stirred at -78 °C for 1 h under nitrogen. The reaction mixture was warmed to 0°C, quenched by addition of H20 (0.7 mL) and aq. 15percent NaOH (0.7 mL), stirred for 1 h at r.t, filtered through celite, dried over Na2S04, concentrated to afford the title compound (1.3 g).
Reference: [1] Advanced Synthesis and Catalysis, 2010, vol. 352, # 1, p. 92 - 96
[2] Patent: US2011/237814, 2011, A1, . Location in patent: Page/Page column 11
[3] Patent: WO2014/114249, 2014, A1, . Location in patent: Page/Page column 21
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