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[ CAS No. 66999-59-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 66999-59-5
Chemical Structure| 66999-59-5
Chemical Structure| 66999-59-5
Structure of 66999-59-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66999-59-5 ]

CAS No. :66999-59-5 MDL No. :MFCD11111703
Formula : C7H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :TWUJRLNOQMUXKE-UHFFFAOYSA-N
M.W : 167.60 Pubchem ID :324445
Synonyms :

Calculated chemistry of [ 66999-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.96
TPSA : 30.19 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.138 mg/ml ; 0.000823 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.253 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.328 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 66999-59-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 66999-59-5 ]

* 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 [ 66999-59-5 ]
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