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[ CAS No. 70395-75-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 70395-75-4
Chemical Structure| 70395-75-4
Chemical Structure| 70395-75-4
Structure of 70395-75-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70395-75-4 ]

CAS No. :70395-75-4 MDL No. :MFCD11559013
Formula : C7H4ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :GFJOTUQAVJCFEK-UHFFFAOYSA-N
M.W :181.58 Pubchem ID :21856176
Synonyms :

Calculated chemistry of [ 70395-75-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.17
TPSA : 58.64 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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.23 mg/ml ; 0.00679 mol/l
Class : Soluble
Log S (Ali) : -1.75
Solubility : 3.25 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0604 mg/ml ; 0.000333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 70395-75-4 ]

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 [ 70395-75-4 ]

* 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.

  • Downstream synthetic route of [ 70395-75-4 ]
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