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[ CAS No. 886365-79-3 ] {[proInfo.proName]}

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Chemical Structure| 886365-79-3
Chemical Structure| 886365-79-3
Structure of 886365-79-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 886365-79-3 ]

CAS No. :886365-79-3 MDL No. :MFCD03646009
Formula : C7H10BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :HIDHZHFCKYPDIW-UHFFFAOYSA-N
M.W :232.08 Pubchem ID :3951894
Synonyms :

Calculated chemistry of [ 886365-79-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.74
TPSA : 47.04 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 2.06 mg/ml ; 0.00886 mol/l
Class : Soluble
Log S (Ali) : -1.64
Solubility : 5.33 mg/ml ; 0.023 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0732 mg/ml ; 0.000316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 886365-79-3 ]

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

Application In Synthesis of [ 886365-79-3 ]

* 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 [ 886365-79-3 ]
  • Downstream synthetic route of [ 886365-79-3 ]

[ 886365-79-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 32779-36-5 ]
  • [ 109-85-3 ]
  • [ 886365-79-3 ]
YieldReaction ConditionsOperation in experiment
92.3% With potassium carbonate In acetonitrile at 100℃; for 6 h; To a solution of 5-bromo-2-chloropyrimidine (4 g, 20.68 mmol) in acetonitrile (40 mL) was added 2-methoxyethanamine (5.5 mL, 63 mmol) and potassium carbonate (14 g, 100 mmol) . The mixture was heated at 100 and stirred for 6 h. The reaction mixture was concentrated to remove solvent. The residue was diluted with water (30 mL) . The resulting mixture was extracted with DCM (50 mL × 3) . The combined organic layers were dried over anhydrous Na2SO4and concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE/EtOAc (v/v) 9/1 to give a colorless oily product (4.43 g, 92.3) .[1798]MS (ESI, pos. ion) m/z: 233.2 [M+1]+.
Reference: [1] Patent: WO2016/615, 2016, A1, . Location in patent: Paragraph 00725
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