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[ CAS No. 1009-85-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1009-85-4
Chemical Structure| 1009-85-4
Structure of 1009-85-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1009-85-4 ]

CAS No. :1009-85-4 MDL No. :MFCD01703917
Formula : C8H16Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JPFYIYQIGQYIMC-UHFFFAOYSA-N
M.W : 211.13 Pubchem ID :70522
Synonyms :
Chemical Name :1,4-Bis(2-chloroethyl)piperazine

Calculated chemistry of [ 1009-85-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.67
TPSA : 6.48 ?2

Pharmacokinetics

GI absorption : Low
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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 4.42 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 21.4 mg/ml ; 0.101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.638 mg/ml ; 0.00302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 1009-85-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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