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[ CAS No. 93049-39-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 93049-39-9
Chemical Structure| 93049-39-9
Chemical Structure| 93049-39-9
Structure of 93049-39-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 93049-39-9 ]

CAS No. :93049-39-9 MDL No. :MFCD11044722
Formula : C7H4ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :JZAAFHCCXSMDIE-UHFFFAOYSA-N
M.W : 165.58 Pubchem ID :44119674
Synonyms :

Calculated chemistry of [ 93049-39-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.34
TPSA : 38.67 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.97 mg/ml ; 0.00586 mol/l
Class : Soluble
Log S (Ali) : -1.5
Solubility : 5.18 mg/ml ; 0.0313 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0453 mg/ml ; 0.000274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 93049-39-9 ]

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 [ 93049-39-9 ]

* 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 [ 93049-39-9 ]
  • Downstream synthetic route of [ 93049-39-9 ]

[ 93049-39-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 89182-17-2 ]
  • [ 131543-46-9 ]
  • [ 93049-39-9 ]
Reference: [1] Patent: WO2010/52448, 2010, A2, . Location in patent: Page/Page column 73
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