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[ CAS No. 1012343-72-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1012343-72-4
Chemical Structure| 1012343-72-4
Chemical Structure| 1012343-72-4
Structure of 1012343-72-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1012343-72-4 ]

CAS No. :1012343-72-4 MDL No. :MFCD11520886
Formula : C10H11BrN4O Boiling Point : -
Linear Structure Formula :- InChI Key :ZHDRUVUETRNEBZ-UHFFFAOYSA-N
M.W : 283.13 Pubchem ID :56763823
Synonyms :

Calculated chemistry of [ 1012343-72-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.41
TPSA : 42.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.403 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 3.32 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.507 mg/ml ; 0.00179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.64

Safety of [ 1012343-72-4 ]

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 [ 1012343-72-4 ]

* 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 [ 1012343-72-4 ]
  • Downstream synthetic route of [ 1012343-72-4 ]

[ 1012343-72-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-91-8 ]
  • [ 13526-66-4 ]
  • [ 1012343-72-4 ]
YieldReaction ConditionsOperation in experiment
93% at 155℃; for 3 h; 3-Bromo-6-chloroimidazo[1,2-b]pyridazine (50.0 mg, 0.215 mmol), morpholine (70.0 mg, 0.803 mmol) and t-butyl alcohol (0.5 mL) were heated at 155° C. for 3 hours. Water (2.0 mL) was then added to the reaction mixture. After 15 minutes of additional stirring, tan solids were filtered and washed with water. Evaporation under high vacuum gave 3-bromo-6-morpholin-4-yl-imidazo[1,2-b]pyridazine as tan solids (47 mg, 75percent).MS (ESI (+)m/z): 282.56 (M+H+)
Reference: [1] Patent: US2011/21513, 2011, A1, . Location in patent: Page/Page column 18
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