Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
58539-11-0 / ethyl 3-bromo-2-(bromomethyl)propanoate
Basic Information
CAS
58539-11-0
Multi CAS
No
Molecular Formula
C6H10BR2O2
Molecular Weight
273.950000
Exact Mass
273.902710
InChI
InChI=1S/C6H10Br2O2/c1-2-10-6(9)5(3-7)4-8/h5H,2-4H2,1H3
InChIKey
GKSCTYSHDIGNGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
47.71
TPSA
26.3
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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
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
