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[ CAS No. 25596-24-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 25596-24-1
Chemical Structure| 25596-24-1
Structure of 25596-24-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 25596-24-1 ]

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Product Details of [ 25596-24-1 ]

CAS No. :25596-24-1 MDL No. :MFCD02093502
Formula : C3H9BrOS Boiling Point : No data available
Linear Structure Formula :- InChI Key :KEPJZBFFLDRKSF-UHFFFAOYSA-M
M.W : 173.07 Pubchem ID :11126750
Synonyms :

Calculated chemistry of [ 25596-24-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.57
TPSA : 36.28 ?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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : -2.62
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : -0.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.16 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.68 mg/ml ; 0.0213 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.97
Solubility : 18.5 mg/ml ; 0.107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 25596-24-1 ]

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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Technical Information

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[ 25596-24-1 ]

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