CAS RN: 60-25-3
Hexamethonium Chloride Dihydrate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTH0090
- Purity/Analytical Methods: >99.0%(T)
60-25-3 / trimethyl-[6-(trimethylazaniumyl)hexyl]azanium dichloride
Basic Information
CAS
60-25-3
Multi CAS
Yes
Molecular Formula
C12H30CL2N2
Molecular Weight
273.280000
Exact Mass
272.178604
InChI
InChI=1S/C12H30N2.2ClH/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKey
PYIHTIJNCRKDBV-UHFFFAOYSA-L
Physical Properties
Physical Description
Other Solid; Liquid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
64.27
TPSA
0.0000
LogP / Solubility
WLOGP
-4.03
MLOGP
-3.54
XLogP3
-4.03
Consensus LogP
-3.87
Log S (ESOL)
1.47
Class (ESOL)
Highly soluble
Log S (Ali)
1.11
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.07
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)
-7.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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