CAS RN: 965-32-2
BENZYLDECYLDIMETHYLAMMONIUM CHLORIDE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS965-32-2
- Purity/Analytical Methods: >99.0%
965-32-2 / benzyl-decyl-dimethylazanium chloride
Basic Information
CAS
965-32-2
Multi CAS
Yes
Molecular Formula
C19H34CLN
Molecular Weight
311.900000
Exact Mass
311.237978
InChI
InChI=1S/C19H34N.ClH/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19;/h11-13,15-16H,4-10,14,17-18H2,1-3H3;1H/q+1;/p-1
InChIKey
TTZLKXKJIMOHHG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
11
H-bond acceptors
1
Molar refractivity
89.73
TPSA
0.0000
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2.41
Consensus LogP
2.32
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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