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[ CAS No. 61404-41-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 61404-41-9
Chemical Structure| 61404-41-9
Chemical Structure| 61404-41-9
Structure of 61404-41-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61404-41-9 ]

CAS No. :61404-41-9 MDL No. :MFCD19703876
Formula : C7H7ClN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WTBUDFWPROPPOW-UHFFFAOYSA-N
M.W : 202.60 Pubchem ID :12338784
Synonyms :

Calculated chemistry of [ 61404-41-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.15
TPSA : 72.31 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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.21 mg/ml ; 0.00599 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.415 mg/ml ; 0.00205 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.34 mg/ml ; 0.00661 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 61404-41-9 ]

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 [ 61404-41-9 ]

* 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.

  • Downstream synthetic route of [ 61404-41-9 ]
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