CAS RN: 24943-60-0
Benzoylcholine Bromide
Product Availability
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5 package records3 with current stock1 grade group
- Product code: ICTB0106
- Purity/Analytical Methods: >98.0%(T)
24943-60-0 / 2-benzoyloxyethyl(trimethyl)azanium bromide
Basic Information
CAS
24943-60-0
Multi CAS
No
Molecular Formula
C12H18BrNO2
Molecular Weight
288.180000
Exact Mass
287.052090
SMILES
C[N+](C)(C)CCOC(=O)C1=CC=CC=C1.[Br-]
InChI
InChI=1S/C12H18NO2.BrH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKey
UOWKZCQHFFILJX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
59.62
TPSA
26.3
LogP / Solubility
WLOGP
-1.45
MLOGP
-1.26
XLogP3
-1.45
Consensus LogP
-1.39
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very 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)
-5.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
