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[ CAS No. 1187931-17-4 ] {[proInfo.proName]}

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Chemical Structure| 1187931-17-4
Chemical Structure| 1187931-17-4
Structure of 1187931-17-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1187931-17-4 ]

CAS No. :1187931-17-4 MDL No. :MFCD09997782
Formula : C8H11BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :MPTGUFFHOKLEFK-FYZOBXCZSA-N
M.W : 236.54 Pubchem ID :71755832
Synonyms :

Calculated chemistry of [ 1187931-17-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.59
TPSA : 26.02 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 2.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.112 mg/ml ; 0.000472 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.32 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.11 mg/ml ; 0.000467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 1187931-17-4 ]

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

Application In Synthesis of [ 1187931-17-4 ]

* 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 [ 1187931-17-4 ]
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