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: 5g, 10g, 25g, 100g, 500g, 1000g
- 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 |
|---|---|---|---|---|
| 5g | >95% | 5 In Stock | Shanghai | Inquiry |
| 10g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 100g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 500g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 1000g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
29547-04-4 / methyl 2,4-dibromobutanoate
Basic Information
CAS
29547-04-4
Multi CAS
Yes
Molecular Formula
C5H8BR2O2
Molecular Weight
259.920000
Exact Mass
259.887060
InChI
InChI=1S/C5H8Br2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3H2,1H3
InChIKey
DQHIGEQXJBMKKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
43.14
TPSA
26.3
LogP / Solubility
WLOGP
1.71
MLOGP
1.51
XLogP3
2.1
Consensus LogP
1.77
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-3.09
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
2
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