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[ CAS No. 68960-97-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68960-97-4
Chemical Structure| 68960-97-4
Structure of 68960-97-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 68960-97-4 ]

CAS No. :68960-97-4 MDL No. :MFCD01365938
Formula : C10H24N2O4 Boiling Point : No data available
Linear Structure Formula :NH2CH2(CH2OCH2)4CH2NH2 InChI Key :IFZOPNLVYZYSMQ-UHFFFAOYSA-N
M.W : 236.31 Pubchem ID :10198598
Synonyms :
Chemical Name :3,6,9,12-Tetraoxatetradecane-1,14-diamine

Calculated chemistry of [ 68960-97-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.94
TPSA : 88.96 ?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) : -9.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : -2.25
Log Po/w (WLOGP) : -1.03
Log Po/w (MLOGP) : -1.46
Log Po/w (SILICOS-IT) : 0.45
Consensus Log Po/w : -0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.97
Solubility : 2210.0 mg/ml ; 9.34 mol/l
Class : Highly soluble
Log S (Ali) : 0.92
Solubility : 1950.0 mg/ml ; 8.23 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.56 mg/ml ; 0.00662 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.77

Safety of [ 68960-97-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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