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[ CAS No. 675580-49-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 675580-49-1
Chemical Structure| 675580-49-1
Chemical Structure| 675580-49-1
Structure of 675580-49-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 675580-49-1 ]

CAS No. :675580-49-1 MDL No. :MFCD11044752
Formula : C7H6ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :VZFRNQCOHYEZFL-UHFFFAOYSA-N
M.W : 183.60 Pubchem ID :57352521
Synonyms :

Calculated chemistry of [ 675580-49-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.12
TPSA : 50.42 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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 0.85

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.31 mg/ml ; 0.018 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 15.7 mg/ml ; 0.0858 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.27 mg/ml ; 0.00693 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 675580-49-1 ]

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

Application In Synthesis of [ 675580-49-1 ]

* 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 [ 675580-49-1 ]
  • Downstream synthetic route of [ 675580-49-1 ]

[ 675580-49-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50-00-0 ]
  • [ 6775-78-6 ]
  • [ 675580-49-1 ]
YieldReaction ConditionsOperation in experiment
72%
Stage #1: Reflux
Intermediate C6-Chloro-imidazo[1 ,2-b]pyridazine-3-carbaldehyde I Intermediate C(6-Chloro-imidazo[1 ,2-b]pyridazin-3-yl)-methanol (i) To a solution of 6-chloroimidazo[1 ,2-b]pyridazine (1.5 g, 9.8 mmol) in AcOH (50 ml.) was added NaOAc (1.4 g, 17.1 mmol) and paraformaldehyde (1.5 g). The mixture was heated at reflux overnight and then concentrated under reduced pressure. The residue was basified to pH = 12. Then the mixture was filtered and the solid was washed with EtOH to afford (6- chloro-imidazo[1 ,2-b]pyridazin-3-yl)-methanol (1.3 g) in 72percent yield.
72% With sodium acetate In acetic acidReflux To a solution of 6-chloroimidazo[1 ,2-b]pyridazine (1 .5 g, 9.8 mmol) in AcOH (50 ml_) was added NaOAc (1 .4 g, 17.1 mmol) and paraformaldehyde (1.5 g). The mixture was heated at reflux overnight and concentrated under reduced pressure. The residue was basified to pH 12. Then the mixture was filtered and the solid was washed with EtOH to afford (6-chloro- imidazo[1 ,2-b]pyridazin-3-yl)-methanol (1.3 g) in 72percent yield.
Reference: [1] Patent: WO2011/18454, 2011, A1, . Location in patent: Page/Page column 55
[2] Patent: WO2011/20861, 2011, A1, . Location in patent: Page/Page column 66
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