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[ CAS No. 89182-18-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 89182-18-3
Chemical Structure| 89182-18-3
Structure of 89182-18-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89182-18-3 ]

CAS No. :89182-18-3 MDL No. :MFCD16877761
Formula : C5H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :VPTJKMDVCFDSIL-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :45080234
Synonyms :

Calculated chemistry of [ 89182-18-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.41
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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.39 mg/ml ; 0.0167 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 4.03 mg/ml ; 0.028 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.27
Solubility : 0.766 mg/ml ; 0.00533 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 89182-18-3 ]

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 [ 89182-18-3 ]

* 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 [ 89182-18-3 ]
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