CAS RN: 68696-18-4
TETRAETHYLAMMONIUM CHLORIDE MONOHYDRATE
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS68696-18-4
- Purity/Analytical Methods: >99.0%
68696-18-4 / tetraethylazanium;chloride;hydrate
Basic Information
CAS
68696-18-4
Multi CAS
Yes
Molecular Formula
C8H22CLNO
Molecular Weight
183.720000
Exact Mass
183.138992
InChI
InChI=1S/C8H20N.ClH.H2O/c1-5-9(6-2,7-3)8-4;;/h5-8H2,1-4H3;1H;1H2/q+1;;/p-1
InChIKey
CALLTGJPWMIDPC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.04
TPSA
31.5
LogP / Solubility
WLOGP
-1.94
MLOGP
-1.71
XLogP3
-1.94
Consensus LogP
-1.86
Log S (ESOL)
0.51
Class (ESOL)
Highly soluble
Log S (Ali)
0.33
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.27
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-5.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
