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[ CAS No. 85908-96-9 ] {[proInfo.proName]}

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Chemical Structure| 85908-96-9
Chemical Structure| 85908-96-9
Structure of 85908-96-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 85908-96-9 ]

CAS No. :85908-96-9 MDL No. :MFCD02179046
Formula : C10H17NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ULMHMJAEGZPQRY-UHFFFAOYSA-N
M.W : 199.25 Pubchem ID :7577838
Synonyms :

Calculated chemistry of [ 85908-96-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.79
TPSA : 46.61 ?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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.95 mg/ml ; 0.0198 mol/l
Class : Very soluble
Log S (Ali) : -1.89
Solubility : 2.57 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.4
Solubility : 7.97 mg/ml ; 0.04 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 85908-96-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 85908-96-9 ]

* 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 [ 85908-96-9 ]

[ 85908-96-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1259396-11-6 ]
  • [ 85908-96-9 ]
  • methyl 5-(5-((tert-butoxycarbonyl)amino)pentanoyl)-2-methylthiophene-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% General procedure: To a solution of 11 (40.1g, 170mmol) in THF (150mL), a solution of i-PrMgBr (0.78M in THF, 229mL, 179mmol) was added dropwise at-40C and stirred at the same temperature for 1.5h. Next, a solution of 1-tert-butoxylcarbonyl-2-pyrrolidinone (31.6g, 170mmol) in THF (180mL) was added dropwise at-40C. After stirring at the same temperature for 1.5h and then stirring at room temperature for 1h, the reaction was quenched with saturated aqueous NH4Cl. The reaction mixture was extracted with AcOEt, and organic layer was washed with water and brine and dried over Na2SO4. After filtration, the solvent was concentrated under reduced pressure and the residue was recrystallized with AcOEt/n-hexane to give 29.5g (51%) of 22a as a pale-yellow solid:
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