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[ CAS No. 252881-74-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 252881-74-6
Chemical Structure| 252881-74-6
Structure of 252881-74-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 252881-74-6 ]

CAS No. :252881-74-6 MDL No. :MFCD06201017
Formula : C13H27NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CWFSAZJIJBTKRC-UHFFFAOYSA-N
M.W : 277.36 Pubchem ID :16218573
Synonyms :
Chemical Name :tert-Butyl 3-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)propanoate

Calculated chemistry of [ 252881-74-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.89
TPSA : 80.01 ?2

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) : -8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : -0.35
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.48
Solubility : 91.6 mg/ml ; 0.33 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 37.6 mg/ml ; 0.135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.366 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.92

Safety of [ 252881-74-6 ]

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