CAS RN: 5398-71-0
Butanoic acid, 2-broMo-2-Methyl-, ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251216 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS5398-71-0
- Purity/Analytical Methods: >99.0%
5398-71-0 / ethyl 2-bromo-2-methylbutanoate
Basic Information
CAS
5398-71-0
Multi CAS
Yes
Molecular Formula
C7H13BRO2
Molecular Weight
209.080000
Exact Mass
208.009890
InChI
InChI=1S/C7H13BrO2/c1-4-7(3,8)6(9)10-5-2/h4-5H2,1-3H3
InChIKey
ALHOFXQMBUWICK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
44.26
TPSA
26.3
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.4
Consensus LogP
2.12
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
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)
-2.5
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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