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[ CAS No. 29049-45-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 29049-45-4
Chemical Structure| 29049-45-4
Chemical Structure| 29049-45-4
Structure of 29049-45-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29049-45-4 ]

CAS No. :29049-45-4 MDL No. :MFCD03085861
Formula : C4H4ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :VZPMXMNGPUEPAS-UHFFFAOYSA-N
M.W : 129.55 Pubchem ID :14099144
Synonyms :

Calculated chemistry of [ 29049-45-4 ]

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 : 1.0
Molar Refractivity : 31.45
TPSA : 51.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
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) : 0.96
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.27
Solubility : 6.9 mg/ml ; 0.0532 mol/l
Class : Very soluble
Log S (Ali) : -0.76
Solubility : 22.3 mg/ml ; 0.172 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.87
Solubility : 1.74 mg/ml ; 0.0135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 29049-45-4 ]

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 [ 29049-45-4 ]

* 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 [ 29049-45-4 ]
  • Downstream synthetic route of [ 29049-45-4 ]

[ 29049-45-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1837-55-4 ]
  • [ 29049-45-4 ]
YieldReaction ConditionsOperation in experiment
62% With ammonia In 1,4-dioxane at 100℃; Into a 25-mL round-bottom flask, was placed 3,5-dichloropyridazine (1 g, 6.71 mmol, 1 equiv), ammonia (8 mL), dioxane (2 mL). The resulting solution was stirred overnight at 100 °C. The solids were collected by filtration. This resulted in 570 mg (62percent) of the title compound as a brown solid. Analytical Data: LC-MS: (ES, m/z): RT= 0.434 min, LCMS 53, m/z = 130 [M+l].
Reference: [1] Patent: WO2017/181177, 2017, A1, . Location in patent: Paragraph 0941-0944
  • 2
  • [ 7440-44-0 ]
  • [ 934-26-9 ]
  • [ 29049-45-4 ]
Reference: [1] Patent: US4728355, 1988, A,
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