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[ CAS No. 848500-12-9 ] {[proInfo.proName]}

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Chemical Structure| 848500-12-9
Chemical Structure| 848500-12-9
Structure of 848500-12-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 848500-12-9 ]

CAS No. :848500-12-9 MDL No. :MFCD10698891
Formula : C15H22BrN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YMUBXPARJNDDLT-UHFFFAOYSA-N
M.W : 356.26 Pubchem ID :45786979
Synonyms :

Calculated chemistry of [ 848500-12-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 89.93
TPSA : 54.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.42
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0229 mg/ml ; 0.0000643 mol/l
Class : Moderately soluble
Log S (Ali) : -4.42
Solubility : 0.0135 mg/ml ; 0.000038 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.28
Solubility : 0.0188 mg/ml ; 0.0000527 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.28

Safety of [ 848500-12-9 ]

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

Application In Synthesis of [ 848500-12-9 ]

* 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.

  • Upstream synthesis route of [ 848500-12-9 ]
  • Downstream synthetic route of [ 848500-12-9 ]

[ 848500-12-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 626-05-1 ]
  • [ 73874-95-0 ]
  • [ 848500-12-9 ]
YieldReaction ConditionsOperation in experiment
32% at 130 - 160℃; for 9.5 h; A mixture of 2,6-dibromo-pyridine (3.5 g, 14.77 mmol) and piperidin-4-yl-carbamic acid te/f-butyl ester (1.478 g, 7.38 mmol) is heated to 130 0C in a sealed vessel for 6.5 h and 160 0C for 3 h. The residue is cooled and dissolved in CH2CI2 , washed with saturated NaHCO3 (X2), brine, dried (Na2SO4), filtered and concentrated. The residue is then separated via flash chromatography (SiO2, 10-30percent EtOAc/hexanes gradient) to give an intermediate, (6'-bromo-3,4,5,6-tetrahydro-2H-[1 ,2']bipyridinyl-4-yl)-carbamic acid te/f-butyl ester (0.83 g, 32percent). MS (ESI) m/z 356.0, 358.0 (M+1 ), which is taken on to next step.
Reference: [1] Patent: WO2009/150230, 2009, A1, . Location in patent: Page/Page column 179
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