CAS RN: 84913-19-9
4-bromophenethyl 4-methylbenzenesulfonate
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.20250910 | 100mg / 250mg / 1g / 10g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS84913-19-9
- Purity/Analytical Methods: >99.0%
84913-19-9 / 2-(4-bromophenyl)ethyl 4-methylbenzenesulfonate
Basic Information
CAS
84913-19-9
Multi CAS
No
Molecular Formula
C15H15BRO3S
Molecular Weight
355.200000
Exact Mass
353.992530
InChI
InChI=1S/C15H15BrO3S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9H,10-11H2,1H3
InChIKey
VOZBIRPGWMZHFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
82.16
TPSA
43.37
LogP / Solubility
WLOGP
3.71
MLOGP
3.28
XLogP3
4.1
Consensus LogP
3.7
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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