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[ CAS No. 756525-95-8 ] {[proInfo.proName]}

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Chemical Structure| 756525-95-8
Chemical Structure| 756525-95-8
Structure of 756525-95-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 756525-95-8 ]

CAS No. :756525-95-8 MDL No. :MFCD11041135
Formula : C11H23NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XIVHGTLMLORWEP-UHFFFAOYSA-N
M.W : 233.30 Pubchem ID :51340927
Synonyms :
Chemical Name :tert-Butyl 9-Amino-4,7-dioxanonanoate

Calculated chemistry of [ 756525-95-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.19
TPSA : 70.78 ?2

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) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : -0.2
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 0.31
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.5
Solubility : 73.7 mg/ml ; 0.316 mol/l
Class : Very soluble
Log S (Ali) : -0.83
Solubility : 34.5 mg/ml ; 0.148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 1.07 mg/ml ; 0.00459 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.62

Safety of [ 756525-95-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 756525-95-8 ]

* 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.

  • Downstream synthetic route of [ 756525-95-8 ]

[ 756525-95-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5926-51-2 ]
  • [ 756525-95-8 ]
  • (E)-16-bromo-2,2-dimethyl-4,14-dioxo-3,7,10-trioxa-13-azaheptadec-15-en-17-oic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% In tetrahydrofuran; at 20℃; for 4h; To a solution of <strong>[5926-51-2]3-bromofuran-2,5-dione</strong> (89 mg, 0.5 mmol) in THF (5 mL), tert-butyl 3-(2- (2-aminoethoxy)ethoxy)propanoate (117 mg, 0.5 mmol) was added. The resulting solution was stirred at r.t. for 4 h. The solvent was removed under vacuum to afford compound 167 (205 mg, theoretical yield). MS ESI m/z calcd for C15H25BrNO7 [M+H]+ 410.07, found 410.03.
In tetrahydrofuran; at 20℃; for 4h; To a solution of <strong>[5926-51-2]3-bromofuran-2,5-dione</strong> (89 mg, 0.5 mmol) in THF (5 mL), ie/ -butyl 3- (2-(2-aminoethoxy)ethoxy)propanoate (117 mg, 0.5 mmol) was added. The resulting solution was stirred at r.t. for 4 h. The solvent was removed under vacuum to afford compound 19 (205 mg, theoretical yield). MS ESI m/z [M+H]+ 410.03.
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