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[ CAS No. 943-73-7 ] {[proInfo.proName]}

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Chemical Structure| 943-73-7
Chemical Structure| 943-73-7
Structure of 943-73-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 943-73-7 ]

CAS No. :943-73-7 MDL No. :MFCD00002619
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JTTHKOPSMAVJFE-VIFPVBQESA-N
M.W : 179.22 Pubchem ID :2724505
Synonyms :

Calculated chemistry of [ 943-73-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.31
TPSA : 63.32 ?2

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) : -8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : -1.2
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : -0.81
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.27
Solubility : 95.7 mg/ml ; 0.534 mol/l
Class : Very soluble
Log S (Ali) : 0.36
Solubility : 415.0 mg/ml ; 2.31 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.967 mg/ml ; 0.0054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 943-73-7 ]

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 [ 943-73-7 ]

* 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 [ 943-73-7 ]

[ 943-73-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 943-73-7 ]
  • [ 115-11-7 ]
  • [ 83079-77-0 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; In 1,4-dioxane; at -78 - 20℃; for 72h; The solution of starting material is then cooled to -78 C. and the cold liquid isobutylene is added. The mixture is stirred at room temp in a pressure bottle for 3 days. The bottle is then cooled to -78 C. and opened. It is then stirred while open and allowed to warm up in an ice bath. After 20 minutes of stirring, 55 ml of 2N NaOH are added slowly at 0 C. The product is extracted with ether and washed with dilute sodium bicarbonate. The solution is dried over sodium sulfate and the solvent is removed to give 4.9 g of the t-butyl ester as a yellow oil.
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