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[ CAS No. 36443-80-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 36443-80-8
Chemical Structure| 36443-80-8
Structure of 36443-80-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 36443-80-8 ]

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Product Details of [ 36443-80-8 ]

CAS No. :36443-80-8 MDL No. :MFCD07784451
Formula : C11H13ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FCRZSGZCOGHOGF-UHFFFAOYSA-M
M.W : 208.69 Pubchem ID :10560335
Synonyms :

Calculated chemistry of [ 36443-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.63
TPSA : 8.81 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.28
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : -1.64
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.137 mg/ml ; 0.000655 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.886 mg/ml ; 0.00425 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.268 mg/ml ; 0.00128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 36443-80-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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