CAS RN: 5197-87-5
Benzyltripropylammonium chloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS5197-87-5
- Purity/Analytical Methods: >99.0%
5197-87-5 / benzyl(tripropyl)azanium chloride
Basic Information
CAS
5197-87-5
Multi CAS
Yes
Molecular Formula
C16H28CLN
Molecular Weight
269.900000
Exact Mass
269.191028
InChI
InChI=1S/C16H28N.ClH/c1-4-12-17(13-5-2,14-6-3)15-16-10-8-7-9-11-16;/h7-11H,4-6,12-15H2,1-3H3;1H/q+1;/p-1
InChIKey
YTRIOKYQEVFKGU-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
75.88
TPSA
0.0000
LogP / Solubility
WLOGP
1.24
MLOGP
1.1
XLogP3
1.24
Consensus LogP
1.19
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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