CAS RN: 29443-23-0
ALLYL TRIETHYLAMMONIUM BROMIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS29443-23-0
- Purity/Analytical Methods: >99.0%
29443-23-0 / triethyl(prop-2-enyl)azanium bromide
Basic Information
CAS
29443-23-0
Multi CAS
Yes
Molecular Formula
BC9H20Rn
Molecular Weight
222.170000
Exact Mass
221.077910
InChI
InChI=1S/C9H20N.BrH/c1-5-9-10(6-2,7-3)8-4;/h5H,1,6-9H2,2-4H3;1H/q+1;/p-1
InChIKey
BDRVEARQBLPFIP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
46.95
TPSA
0.0000
LogP / Solubility
WLOGP
-0.95
MLOGP
-0.83
XLogP3
-0.95
Consensus LogP
-0.91
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.75
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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