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[ CAS No. 107516-75-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 107516-75-6
Chemical Structure| 107516-75-6
Structure of 107516-75-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 107516-75-6 ]

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Product Details of [ 107516-75-6 ]

CAS No. :107516-75-6 MDL No. :MFCD03411566
Formula : C14H15NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ISQYBMUDGXFHAF-UHFFFAOYSA-N
M.W : 261.27 Pubchem ID :44754779
Synonyms :

Calculated chemistry of [ 107516-75-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.29
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.47
TPSA : 68.39 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.168 mg/ml ; 0.000644 mol/l
Class : Soluble
Log S (Ali) : -3.91
Solubility : 0.0319 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0147 mg/ml ; 0.0000564 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.17

Safety of [ 107516-75-6 ]

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

Application In Synthesis of [ 107516-75-6 ]

* 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.

  • Downstream synthetic route of [ 107516-75-6 ]

[ 107516-75-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 107516-75-6 ]
  • [ 167216-22-0 ]
  • [ 1311369-41-1 ]
YieldReaction ConditionsOperation in experiment
With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 16h; Step 2: Synthesis of diethyl l-{3-[(tert-butoxycarbonyl)amino]-3-methylbutyl}-1H- indole-2,6-dicarboxylateTo a solution of diethyl 1H-indole-2,6-dicarboxylate (Intermediate A, 100 mg, 0.38 mmol), crude <strong>[167216-22-0]tert-butyl (4-hydroxy-2-methylbutan-2-yl)carbamate</strong> (155 mg, 0.76 mmol) and triphenylpho spine (251 mg, 0.96 mmol) in THF (1.5 mL) is added diisopropyl azodicarboxylate (0.20 mL, 0.96 mmol). The mixture is stirred for 16 h at room temperature. The solvent is evaporated and the residue is purified by flash column chromatography to afford a mixture of diethyl l-{3-[(tert-butoxycarbonyl)amino]-3- methylbutyl}-1H-indole-2,6-dicarboxylate and diethyl 1H-indole-2,6-dicarboxylate (131 mg) which is used in the next step without purification.
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