CAS RN: 2588-77-4
2-Butanol, 3-bromo-2-methyl-
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.20250826 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2588-77-4
- Purity/Analytical Methods: >99.0%
2588-77-4 / 3-bromo-2-methylbutan-2-ol
Basic Information
CAS
2588-77-4
Multi CAS
No
Molecular Formula
C5H11BrO
Molecular Weight
167.040000
Exact Mass
165.999330
SMILES
CC(C(C)(C)O)Br
InChI
InChI=1S/C5H11BrO/c1-4(6)5(2,3)7/h4,7H,1-3H3
InChIKey
YGHWXEJVGBPVSX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.69
TPSA
20.23
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.4
Consensus LogP
1.43
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-2.65
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
2
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