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[ CAS No. 913836-06-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 913836-06-3
Chemical Structure| 913836-06-3
Structure of 913836-06-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 913836-06-3 ]

CAS No. :913836-06-3 MDL No. :MFCD09027232
Formula : C8H10BBrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IJUQRBJDVKMDFJ-UHFFFAOYSA-N
M.W : 244.88 Pubchem ID :44119387
Synonyms :

Calculated chemistry of [ 913836-06-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.44
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 0.14
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 0.13
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.934 mg/ml ; 0.00381 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.5 mg/ml ; 0.00612 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.493 mg/ml ; 0.00201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 913836-06-3 ]

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

Application In Synthesis of [ 913836-06-3 ]

* 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 [ 913836-06-3 ]
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