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[ CAS No. 1010814-94-4 ] {[proInfo.proName]}

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Chemical Structure| 1010814-94-4
Chemical Structure| 1010814-94-4
Structure of 1010814-94-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1010814-94-4 ]

CAS No. :1010814-94-4 MDL No. :MFCD11111810
Formula : C16H27NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :ALIVCUSTZCGWKQ-UHFFFAOYSA-N
M.W : 313.39 Pubchem ID :49759529
Synonyms :

Calculated chemistry of [ 1010814-94-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.81
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 86.96
TPSA : 72.91 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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.49
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.94 mg/ml ; 0.00618 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.893 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 1.11 mg/ml ; 0.00355 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.41

Safety of [ 1010814-94-4 ]

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 [ 1010814-94-4 ]

* 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 [ 1010814-94-4 ]
  • Downstream synthetic route of [ 1010814-94-4 ]

[ 1010814-94-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5292-43-3 ]
  • [ 1010814-94-4 ]
YieldReaction ConditionsOperation in experiment
50.6%
Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - -10℃; for 0.25 h;
Stage #2: With Hexamethylphosphorous triamide In tetrahydrofuran; hexane at -78 - 20℃; for 4 h;
Stage #3: With water; ammonium chloride In tetrahydrofuran; hexane
To a solution of diisopropylamine (13.5 ml, 96 mmol) in THF (300 ml) at -78°C was added dropwise n-BuLi (2.5M in Hex, 32 ml). The mixture was warmed to -100C and re-cooled to -78°C. A solution of 4-oxo-piperidine-l-carboxylic acid tert-butyl ester (10 g, 50 mmol) in THF (50 ml) was then added dropwise and the mixture stirred at -78°C for another 15 min. A solution of tert-butyl bromoacetate (12.6 ml, 85 mmol) in THF (30 ml) and HMPT (5 ml) was then added dropwise and the mixture stirred at -78°C for 4 h and then gradually warmed to rt. The mixture was taken up in sat. aq. NH4Cl and extracted with EA. The yield after work up and chromatography (eluent Hex/EA 4:1) was 7.6 g (50.6percent; yellowish oil).1H NMR (CDCl3) δ: 4.40-4.20 (m, 2H); 3.25-3.15 (m, IH); 3.00-2.80 (m, 2H); 2.70-2.40 (m, 3H); 2.30-2.10 (m, IH); 1.51 (s, 9H), 1.46 (s, 9H).
Reference: [1] Patent: WO2008/26172, 2008, A1, . Location in patent: Page/Page column 63
  • 2
  • [ 5292-43-3 ]
  • [ 79099-07-3 ]
  • [ 1010814-94-4 ]
Reference: [1] Patent: WO2017/156177, 2017, A1, . Location in patent: Paragraph 00340
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