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[ CAS No. 61545-99-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61545-99-1
Chemical Structure| 61545-99-1
Structure of 61545-99-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 61545-99-1 ]

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Product Details of [ 61545-99-1 ]

CAS No. :61545-99-1 MDL No. :MFCD10566918
Formula : C12H23BrN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :URVSXZLUUCVGQM-UHFFFAOYSA-M
M.W : 275.23 Pubchem ID :10849985
Synonyms :

Calculated chemistry of [ 61545-99-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.75
Num. rotatable bonds : 7
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.86
TPSA : 8.81 ?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) : -4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.78
Log Po/w (XLOGP3) : 4.47
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.15
Solubility : 0.0196 mg/ml ; 0.0000713 mol/l
Class : Moderately soluble
Log S (Ali) : -4.37
Solubility : 0.0116 mg/ml ; 0.0000422 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.174 mg/ml ; 0.000632 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 61545-99-1 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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