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[ CAS No. 28682-70-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 28682-70-4
Chemical Structure| 28682-70-4
Chemical Structure| 28682-70-4
Structure of 28682-70-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28682-70-4 ]

CAS No. :28682-70-4 MDL No. :MFCD11110431
Formula : C4H6N4 Boiling Point : -
Linear Structure Formula :- InChI Key :CYCNSKOONFXROI-UHFFFAOYSA-N
M.W : 110.12 Pubchem ID :14219879
Synonyms :

Calculated chemistry of [ 28682-70-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.84
TPSA : 77.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.21
Log Po/w (XLOGP3) : -1.52
Log Po/w (WLOGP) : -0.34
Log Po/w (MLOGP) : -1.31
Log Po/w (SILICOS-IT) : -0.37
Consensus Log Po/w : -0.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.12
Solubility : 83.5 mg/ml ; 0.758 mol/l
Class : Very soluble
Log S (Ali) : 0.39
Solubility : 271.0 mg/ml ; 2.47 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.87
Solubility : 14.8 mg/ml ; 0.134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 28682-70-4 ]

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 [ 28682-70-4 ]

* 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 [ 28682-70-4 ]
  • Downstream synthetic route of [ 28682-70-4 ]

[ 28682-70-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 28682-68-0 ]
  • [ 28682-70-4 ]
YieldReaction ConditionsOperation in experiment
9 g
Stage #1: With 5%-palladium/activated carbon; hydrogen In methanol at 25℃;
Stage #2: With potassium carbonate In methanol; dichloromethane at 20℃;
The Pd/C (5percent), 5 g) was added to the mixture of intermediate 1 1 (17 g, 81.7 mmol, 1 eq.) in MeOH (1000 ml). The solution was stirred overnight at 25°C under the atmosphere of (50 psi). The catalyst was filtered through a diatomite pad. The solvent was removed under vacuum. (15 g, crude yield 100percent) of intermediate 12 was isolated. Step 3 : synthesis of pyridazine-4,5-diamine 13 The potassium carbonate (22.6 g, 164 mmol, 2 eq.) was added to the mixture of intermediate 12 (15 g, 82 mmol, 1 eq.) in MeOH (150 ml) and CH2C12 (150 ml). The solution was stirred overnight at room temperature. The solution was filtered and the filtrate was concentrated under vacuum intermediate 13 was isolated (9 g, yield 95percent>).
Reference: [1] Patent: WO2014/114776, 2014, A1, . Location in patent: Page/Page column 25; 26
  • 2
  • [ 118617-12-2 ]
  • [ 28682-70-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 831 - 833
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