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[ CAS No. 40972-42-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 40972-42-7
Chemical Structure| 40972-42-7
Chemical Structure| 40972-42-7
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Product Details of [ 40972-42-7 ]

CAS No. :40972-42-7 MDL No. :MFCD11520887
Formula : C6H3Cl2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :XBVAHZQOAPNIQY-UHFFFAOYSA-N
M.W :188.01 Pubchem ID :15271014
Synonyms :

Calculated chemistry of [ 40972-42-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.01
TPSA : 30.19 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.176 mg/ml ; 0.000936 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.568 mg/ml ; 0.00302 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.212 mg/ml ; 0.00113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 40972-42-7 ]

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 [ 40972-42-7 ]

* 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 [ 40972-42-7 ]
  • Downstream synthetic route of [ 40972-42-7 ]

[ 40972-42-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6775-78-6 ]
  • [ 40972-42-7 ]
YieldReaction ConditionsOperation in experiment
85% With N-chloro-succinimide In chloroform for 16 h; 6-Chloroimidazo[1,2-b]pyridazine 41 (6.53 mmol) was dissolved in chloroform (12 mL) and N-chlorosuccinimide (6.53 mmol) added under N2. After stirring for 16 h, the mixture was partitioned between saturated sodium hydrogensulfate solution (25 mL) and chloroform (12 mL). The organic layer was removed, washed with water (2.x.), dried and concentrated to provide 3,6-dichloroimidazo[1,2-b]pyridazine 5 (1.05 g, 85percent) as an orange solid; 1H NMR (500 MHz, CDCl3) δ 7.92 (d, J=9.5 Hz, 1H), 7.74 (s, 1H), 7.12 (d, J=9.5 Hz, 1H). 3,6-Dichloroimidazo[1,2-b]pyridazine 5 (150 mg, 0.8 mmol) and the desired amine (1 mL) were heated in a sealed tube for 16 hr at 120° C. Upon cooling the reaction mixture was concentrated and purified by column chromatography (12 g ISCO column eluting with methylene chloride and a methanol/ammonia mixture (10:1); gradient 100percent methylene chloride to 80percent methylene chloride over 30 min at 25 mL/min) to provide the desired product 6.
Reference: [1] Patent: US2008/153813, 2008, A1, . Location in patent: Page/Page column 5
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  • [ 6775-78-6 ]
  • [ 40972-42-7 ]
Reference: [1] Patent: US5155108, 1992, A,
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