CAS RN: 53596-81-9
8-Bromooctan-1-ol acetate
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.20260616 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS53596-81-9
- Purity/Analytical Methods: >99.0%
53596-81-9 / 8-bromooctyl acetate
Basic Information
CAS
53596-81-9
Multi CAS
Yes
Molecular Formula
C10H19BRO2
Molecular Weight
251.160000
Exact Mass
250.056840
InChI
InChI=1S/C10H19BrO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2-9H2,1H3
InChIKey
IBVSNLOAMZZZMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
58.13
TPSA
26.3
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
3.4
Consensus LogP
3.2
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly 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)
-1.92
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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