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: 10g, 5g, 1g, 0.1g, 0.25g
- Available purity: >95%
- Inventory rows with stock: 3
- 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 |
|---|---|---|---|---|
| 10g | >95% | 3 In Stock | Hong Kong | Inquiry |
| 5g | >95% | 2 In Stock | Shanghai | Inquiry |
| 1g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 0.1g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 0.25g | >95% | 0 Out of Stock | Beijing | Inquiry |
86606-04-4 / tert-butyl (E)-4-bromobut-2-enoate
Basic Information
CAS
86606-04-4
Multi CAS
Yes
Molecular Formula
C8H13BRO2
Molecular Weight
221.090000
Exact Mass
220.009890
InChI
InChI=1S/C8H13BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-5H,6H2,1-3H3/b5-4+
InChIKey
GJWISYPNGDTPOP-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.78
TPSA
26.3
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.1
Consensus LogP
2.13
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.45
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
1.5
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