CAS RN: 448211-43-6
4,4,5,5-TETRAMETHYL-2-(2-METHYL-1-CYCLOHEXEN-1-YL)-1,3,2-DIOXABOROLANE
- Product code: SSC-152778
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
448211-43-6 / 4,4,5,5-tetramethyl-2-(2-methylcyclohexen-1-yl)-1,3,2-dioxaborolane
Basic Information
CAS
448211-43-6
Multi CAS
No
Molecular Formula
BC13H23O2
Molecular Weight
222.130000
Exact Mass
222.179110
InChI
InChI=1S/C13H23BO2/c1-10-8-6-7-9-11(10)14-15-12(2,3)13(4,5)16-14/h6-9H2,1-5H3
InChIKey
NZTDAXQXIPAWPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.85
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
67.25
TPSA
18.46
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
3.51
Consensus LogP
3.37
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-1.58
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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