CAS RN: 97845-58-4
5-(2-BROMOETHYL)-2,2-DIMETHYL-1,3-DIOXANE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260514 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS97845-58-4
- Purity/Analytical Methods: >99.0%
97845-58-4 / 5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane
Basic Information
CAS
97845-58-4
Multi CAS
No
Molecular Formula
C8H15BRO2
Molecular Weight
223.110000
Exact Mass
222.025540
InChI
InChI=1S/C8H15BrO2/c1-8(2)10-5-7(3-4-9)6-11-8/h7H,3-6H2,1-2H3
InChIKey
QFLUXIUZRCNNHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.88
TPSA
18.46
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
1.8
Consensus LogP
1.96
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-2.54
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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