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: 0.1g, 0.25g, 1g, 10g, 5g
- Available purity: >95%
- 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 |
|---|---|---|---|---|
| 0.1g | >95% | 5 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 1g | >95% | 5 In Stock | Beijing | Inquiry |
| 10g | >95% | 5 In Stock | Beijing | Inquiry |
| 5g | >95% | 2 In Stock | Hong Kong | Inquiry |
76799-57-0 / methyl 2-acetyloxy-4-bromobutanoate
Basic Information
CAS
76799-57-0
Multi CAS
No
Molecular Formula
C7H11BRO4
Molecular Weight
239.060000
Exact Mass
237.984070
InChI
InChI=1S/C7H11BrO4/c1-5(9)12-6(3-4-8)7(10)11-2/h6H,3-4H2,1-2H3
InChIKey
KQUKPABBVICMBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
45.98
TPSA
52.6
LogP / Solubility
WLOGP
0.88
MLOGP
0.78
XLogP3
1.2
Consensus LogP
0.95
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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