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, 5g
- Available purity: >95%
- Inventory rows with stock: 8
- 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 | -- | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 5 In Stock | Hong Kong | Inquiry |
| 0.25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 1g | -- | 5 In Stock | Hong Kong | Inquiry |
| 1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | -- | 5 In Stock | Hong Kong | Inquiry |
| 5g | >95% | 5 In Stock | Shanghai | Inquiry |
5798-88-9 / 3-bromo-3-methylbutanoic acid
Basic Information
CAS
5798-88-9
Multi CAS
Yes
Molecular Formula
C5H9BRO2
Molecular Weight
181.030000
Exact Mass
179.978590
InChI
InChI=1S/C5H9BrO2/c1-5(2,6)3-4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey
IEVAKUCVZWTRHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.26
TPSA
37.3
LogP / Solubility
WLOGP
1.63
MLOGP
1.44
XLogP3
1.1
Consensus LogP
1.39
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.66
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
1.5
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