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[ CAS No. 167081-25-6 ] {[proInfo.proName]}

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Chemical Structure| 167081-25-6
Chemical Structure| 167081-25-6
Structure of 167081-25-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 167081-25-6 ]

CAS No. :167081-25-6 MDL No. :MFCD15071470
Formula : C11H21NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 215.29 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 167081-25-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.55
TPSA : 58.56 ?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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.67 mg/ml ; 0.0124 mol/l
Class : Very soluble
Log S (Ali) : -2.42
Solubility : 0.818 mg/ml ; 0.0038 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.47
Solubility : 7.29 mg/ml ; 0.0339 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 167081-25-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 167081-25-6 ]

* 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 [ 167081-25-6 ]

[ 167081-25-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 167081-25-6 ]
  • [ 163622-50-2 ]
  • C17H24IN5O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
71.9% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at -5 - 20℃;Inert atmosphere; To a stirred solution of 4-chloro-5-iodo-7JJ-pyrrolo[2,3-d]pyrimidine (20 g, 71.6 mmol), (.S)-tertbutyl 3-hydroxypyrrolidine-1-carboxylate (20.1 g, 107.4 mmol) and PPh3 (33.8 g, 128.8 mmol) in dry THF (350 mL) cooled to -10C was added DIAD (18.8 g, 93.03 mmol) in dropwise with 1 hour under N2. After addition, the reaction mixture was warmed to room temperature for 2 hours and yellow precipitation was formed. The reaction mixture was stirred at -5C for overnight. The resulting precipitation was collected by filtration and washed with cold TJTIF (30 mL) to afford (R)-tert-butyl 3-(4-chloro-5-iodo-7H- pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate (7) (22.7 g, yield 71.6%) as light yellow powder. MS (ESI): MIZ (MIM+2) 449. 1/451.0.
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