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[ CAS No. 1009307-13-4 ] {[proInfo.proName]}

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Chemical Structure| 1009307-13-4
Chemical Structure| 1009307-13-4
Structure of 1009307-13-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1009307-13-4 ]

CAS No. :1009307-13-4 MDL No. :MFCD09027313
Formula : C11H19BO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZXDDITJXZPTHFE-BQYQJAHWSA-N
M.W : 226.08 Pubchem ID :23553751
Synonyms :
Chemical Name :(E)-Ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acrylate

Calculated chemistry of [ 1009307-13-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.74
TPSA : 44.76 ?2

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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.45 mg/ml ; 0.0064 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.725 mg/ml ; 0.00321 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.98 mg/ml ; 0.00875 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.41

Safety of [ 1009307-13-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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