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[ CAS No. 10108-87-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10108-87-9
Chemical Structure| 10108-87-9
Structure of 10108-87-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10108-87-9 ]

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Product Details of [ 10108-87-9 ]

CAS No. :10108-87-9 MDL No. :MFCD00059967
Formula : C13H30ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :HXWGXXDEYMNGCT-UHFFFAOYSA-M
M.W : 235.84 Pubchem ID :24951
Synonyms :
Chemical Name :N,N,N-Trimethyldecan-1-aminium chloride

Calculated chemistry of [ 10108-87-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 9
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.83
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.9
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 3.39
Consensus Log Po/w : 0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.57
Solubility : 63.5 mg/ml ; 0.269 mol/l
Class : Very soluble
Log S (Ali) : 0.68
Solubility : 1120.0 mg/ml ; 4.75 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -5.13
Solubility : 0.00174 mg/ml ; 0.00000738 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.79

Safety of [ 10108-87-9 ]

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