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[ CAS No. 155603-50-2 ] 4-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid

Cat. No.: A137885
Chemical Structure| 155603-50-2
Chemical Structure| 155603-50-2
Structure of 155603-50-2 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 100mg $19.00 Inquiry Inquiry
97% 250mg $28.00 Inquiry Inquiry
97% 1g $70.00 Inquiry Inquiry
97% 5g $349.00 Inquiry Inquiry
97% 10g $697.00 Inquiry Inquiry

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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 155603-50-2 ]

CAS No. :155603-50-2 MDL No. :MFCD02752454
Formula : C16H22O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HRUJAEJKCNCOGW-UHFFFAOYSA-N
M.W : 278.34 Pubchem ID :154683
Synonyms :

Calculated chemistry of [ 155603-50-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.33
TPSA : 63.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 4.43
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.43
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 3.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0288 mg/ml ; 0.000104 mol/l
Class : Soluble
Log S (Ali) : -5.48
Solubility : 0.000914 mg/ml ; 0.00000328 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0138 mg/ml ; 0.0000495 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.7

Safety of [ 155603-50-2 ]

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:
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