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[ CAS No. 1001414-82-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1001414-82-9
Chemical Structure| 1001414-82-9
Structure of 1001414-82-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1001414-82-9 ]

CAS No. :1001414-82-9 MDL No. :MFCD20923718
Formula : C6H9BrCl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 259.96 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1001414-82-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.54
TPSA : 38.91 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.232 mg/ml ; 0.000893 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.936 mg/ml ; 0.0036 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.31 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.58

Safety of [ 1001414-82-9 ]

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-H315-H319-H335 Packing Group:
GHS Pictogram:
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