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[ CAS No. 4246-51-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 4246-51-9
Chemical Structure| 4246-51-9
Structure of 4246-51-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4246-51-9 ]

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Product Details of [ 4246-51-9 ]

CAS No. :4246-51-9 MDL No. :MFCD00059850
Formula : C10H24N2O3 Boiling Point : No data available
Linear Structure Formula :H2N(CH2)3(OCH2CH2)3CH2NH2 InChI Key :JCEZOHLWDIONSP-UHFFFAOYSA-N
M.W : 220.31 Pubchem ID :20239
Synonyms :
Chemical Name :3,3'-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine)

Calculated chemistry of [ 4246-51-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.85
TPSA : 79.73 ?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) : -8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : -1.38
Log Po/w (WLOGP) : -0.27
Log Po/w (MLOGP) : -0.65
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.46
Solubility : 629.0 mg/ml ; 2.85 mol/l
Class : Highly soluble
Log S (Ali) : 0.21
Solubility : 354.0 mg/ml ; 1.61 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.802 mg/ml ; 0.00364 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.52

Safety of [ 4246-51-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P234-P273-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338 UN#:2735
Hazard Statements:H314-H290-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 4246-51-9 ]

* 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 [ 4246-51-9 ]
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