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[ CAS No. 2051-79-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 2051-79-8
Chemical Structure| 2051-79-8
Structure of 2051-79-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2051-79-8 ]

CAS No. :2051-79-8 MDL No. :MFCD00035466
Formula : C11H19ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MPLZNPZPPXERDA-UHFFFAOYSA-N
M.W : 214.74 Pubchem ID :108623
Synonyms :

Calculated chemistry of [ 2051-79-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.6
TPSA : 29.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.159 mg/ml ; 0.000741 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.137 mg/ml ; 0.000637 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0973 mg/ml ; 0.000453 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 2051-79-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P310+P330-P302+P352+P333+P313+P363-P305+P351+P338+P337+P313-P391-P405-P501 UN#:2811
Hazard Statements:H301-H317-H319-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2051-79-8 ]

* 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 [ 2051-79-8 ]
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