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[ CAS No. 95715-87-0 ] {[proInfo.proName]}

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Chemical Structure| 95715-87-0
Chemical Structure| 95715-87-0
Structure of 95715-87-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 95715-87-0 ]

CAS No. :95715-87-0 MDL No. :MFCD00674064
Formula : C11H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :PNJXYVJNOCLJLJ-QMMMGPOBSA-N
M.W : 229.27 Pubchem ID :178792
Synonyms :

Calculated chemistry of [ 95715-87-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.72
TPSA : 55.84 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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 5.25 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 3.78 mg/ml ; 0.0165 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.18
Solubility : 15.3 mg/ml ; 0.0667 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.18

Safety of [ 95715-87-0 ]

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 [ 95715-87-0 ]

* 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 [ 95715-87-0 ]
  • Downstream synthetic route of [ 95715-87-0 ]

[ 95715-87-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 95715-87-0 ]
  • [ 91103-37-6 ]
YieldReaction ConditionsOperation in experiment
76% With toluene-4-sulfonic acid In methanol at 0℃; Step 2. tert-Butyl [(iS)-]- (hydroxymethyl)prop-2-en-i-yl]carbamateTo a solution of tert-butyl (4S)-2,2-dimethyl-4-vinyl- 1,3 -oxazolidine-3 -carboxylate (1.90 g, 8.36 mmol) in methanol (83 mL) was added p-toluenesulfonic acidmonohydrate (0.80 g, 4.2 mmol) at 0 °C. The mixture was slowly warmed to room temperature overnight. The reaction mixture was diluted with saturated NaHCO3 solution, concentrated, and then diluted with ethyl acetate. The organic layer was washed with sat. NaHCO3 (2x) and brine, dried over Na2SO4, filtered and concentrated to givethe desired product as colorless oil (1.187 g, 76percent). ‘H NMR (400 MHz, CDC13) ö 5.81 (1H, m), 5.25 (2H, m), 4.90 (1H, m), 4.25 (1H, br s), 3.67 (2H, m), 1.45 (9H, s) ppm.
Reference: [1] Patent: WO2015/184305, 2015, A1, . Location in patent: Page/Page column 35
  • 2
  • [ 95715-87-0 ]
  • [ 89985-86-4 ]
Reference: [1] Chemistry Letters, 1987, p. 2085 - 2088
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