CAS RN: 78697-25-3
(4-BENZOYLBENZYL)TRIMETHYLAMMONIUM CHLORIDE, 95
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250708 | 100mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS78697-25-3
- Purity/Analytical Methods: >99.0%
78697-25-3 / (4-benzoylphenyl)methyl-trimethylazanium chloride
Basic Information
CAS
78697-25-3
Multi CAS
No
Molecular Formula
C17H20CLNO
Molecular Weight
289.800000
Exact Mass
289.123342
InChI
InChI=1S/C17H20NO.ClH/c1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;/h4-12H,13H2,1-3H3;1H/q+1;/p-1
InChIKey
UROHSXQUJQQUOO-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
78.05
TPSA
17.07
LogP / Solubility
WLOGP
0.13
MLOGP
0.12
XLogP3
0.13
Consensus LogP
0.13
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-4.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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