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[ CAS No. 886365-48-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 886365-48-6
Chemical Structure| 886365-48-6
Chemical Structure| 886365-48-6
Structure of 886365-48-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886365-48-6 ]

CAS No. :886365-48-6 MDL No. :MFCD07374402
Formula : C9H11BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :JLTGSHMIZYILLU-UHFFFAOYSA-N
M.W : 227.10 Pubchem ID :67294409
Synonyms :

Calculated chemistry of [ 886365-48-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.93
TPSA : 24.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.755 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (Ali) : -1.6
Solubility : 5.71 mg/ml ; 0.0251 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0349 mg/ml ; 0.000153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 886365-48-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P310-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 886365-48-6 ]

* 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 [ 886365-48-6 ]

[ 886365-48-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 24424-99-5 ]
  • [ 886365-48-6 ]
  • [ 1454908-10-1 ]
YieldReaction ConditionsOperation in experiment
500 mg With triethylamine; In dichloromethane; at 20.0℃; for 16.0h; Step 1 Preparation of 2-(5-Bromo-pyridin-2-yl)-pyrrolidine-1-carboxylic acid tert-butyl ester A solution of 5-Bromo-2-pyrrolidin-2-yl-pyridine (611 mg, 2.69 mmol) (previously described in WO200853319) in CH2Cl2 (20 ml) is treated with di-tert-butyl dicarbonate (881 mg, 4.04 mmol) and triethylamine (0.562 ml, 4.04 mmol), and stirred at ambient temperature for 16 hours. The reaction mixture is washed with 10percent aqueous citric acid solution (25 ml). The organic phase is concentrated on to silica gel (5 g) and purified by column chromatography (40 g silica gel, ethyl acetate/heptane 0-50percent) to afford the title compound (500 mg): 1H NMR (400 MHz, CDCl3) 1.23 (s, 5H), 1.4 5 (s, 4H), 1.82-2.09 (m, 3H), 2.24-2.43 (m, 1H), 3.47-3.74 (m, 2H), 4.67-4.99 (m, 1H), 7.05-7.14 (m, 1H), 7.71-7.78 (m, 1H), 8.59 (dd, 1H). m/z M+H 327.
  • 2
  • [ 886365-48-6 ]
  • [ 1454908-11-2 ]
  • 3
  • [ 886365-48-6 ]
  • [ 1454905-27-1 ]
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