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[ CAS No. 374063-92-0 ] {[proInfo.proName]}

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Chemical Structure| 374063-92-0
Chemical Structure| 374063-92-0
Structure of 374063-92-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 374063-92-0 ]

CAS No. :374063-92-0 MDL No. :MFCD06245330
Formula : C4H3BrN2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :ITTXBHQAWOFJAI-UHFFFAOYSA-N
M.W : 174.98 Pubchem ID :2771618
Synonyms :

Calculated chemistry of [ 374063-92-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.75
TPSA : 46.01 ?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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.67
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 0.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.87 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 8.24 mg/ml ; 0.0471 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.93
Solubility : 2.07 mg/ml ; 0.0119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 374063-92-0 ]

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

Application In Synthesis of [ 374063-92-0 ]

* 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 [ 374063-92-0 ]

[ 374063-92-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 374063-92-0 ]
  • [ 109431-87-0 ]
  • (S)-tert-butyl 3-((5-bromopyrazin-2-yl)oxy)pyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With diamide; triphenylphosphine; In tetrahydrofuran; at 20℃; for 24h; A mixture of (R)-1 -N-Boc-3-hydroxypyrrolidine (5g, 25.90 mmol), 5-bromopyrazin-2-ol (5.44 g, 31.08 mmol), triphenylphosphine (8.15 g, 31.08 mmol), (E)-N1 ,N1 ,N2,N2- tetramethyldiazene-1 ,2-dicarboxamide (6.12 ml, 31.08 mmol) and THF (150 ml) was stirred at room temperature for 24h. After addition of EtOAc and water, the organic phase was dried over magnesium sulfate, filtered, and concentrated under reduced pressure. The residue was purified by flash chromatography eluting with a mixture of DCM and MeOH (98/02; v/v) to give 7.4 g (83 %) (S)-tert-butyl 3-((5-bromopyrazin-2- yl)oxy)pyrrolidine-1 -carboxylate (2a'). LC/MS (m/z, MH+): 344
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