CAS RN: 94345-04-7
4-(9-ANTHROYLOXY)PHENACYL BROMIDE
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.20250125 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS94345-04-7
- Purity/Analytical Methods: >99.0%
94345-04-7 / [4-(2-bromoacetyl)phenyl] anthracene-9-carboxylate
Basic Information
CAS
94345-04-7
Multi CAS
No
Molecular Formula
C23H15BRO3
Molecular Weight
419.300000
Exact Mass
418.020460
InChI
InChI=1S/C23H15BrO3/c24-14-21(25)15-9-11-18(12-10-15)27-23(26)22-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)22/h1-13H,14H2
InChIKey
QHXHFBODVCCJIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
20
Fraction Csp3
0.04
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
110.98
TPSA
43.37
LogP / Solubility
WLOGP
5.79
MLOGP
5.12
XLogP3
6.3
Consensus LogP
5.74
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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