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[ CAS No. 1185300-66-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1185300-66-6
Chemical Structure| 1185300-66-6
Structure of 1185300-66-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1185300-66-6 ]

CAS No. :1185300-66-6 MDL No. :MFCD09997564
Formula : C13H16Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :YXGXZKIFXHVRKN-UHFFFAOYSA-N
M.W : 271.19 Pubchem ID :45595263
Synonyms :

Calculated chemistry of [ 1185300-66-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.15
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.29
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.025 mg/ml ; 0.0000923 mol/l
Class : Moderately soluble
Log S (Ali) : -3.87
Solubility : 0.037 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.00646 mg/ml ; 0.0000238 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.24

Safety of [ 1185300-66-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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