Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 1 In Stock | Shanghai | Inquiry |
| 10g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 1 In Stock | Shanghai | Inquiry |
| 100g | >97% | 1 In Stock | Beijing | Inquiry |
52376-16-6 / (4-acetyloxy-3-bromophenyl) acetate
Basic Information
CAS
52376-16-6
Multi CAS
No
Molecular Formula
C10H9BRO4
Molecular Weight
273.080000
Exact Mass
271.968420
InChI
InChI=1S/C10H9BrO4/c1-6(12)14-8-3-4-10(9(11)5-8)15-7(2)13/h3-5H,1-2H3
InChIKey
XRIFNWOHWJOCQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.76
TPSA
52.6
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.75
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
