CAS RN: 287944-05-2
4,4,5,5-TETRAMETHYL-2-(4-PHENYL-1-CYCLOHEXEN-1-YL)-1,3,2-DIOXABOROLANE
- Product code: SSC-130501
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
287944-05-2 / 4,4,5,5-tetramethyl-2-(4-phenylcyclohexen-1-yl)-1,3,2-dioxaborolane
Basic Information
CAS
287944-05-2
Multi CAS
No
Molecular Formula
C18H25BO2
Molecular Weight
284.200000
Exact Mass
284.194760
InChI
InChI=1S/C18H25BO2/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-9,12,15H,10-11,13H2,1-4H3
InChIKey
DRSHTDMLLXFEMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
87.2
TPSA
18.46
LogP / Solubility
WLOGP
4.51
MLOGP
3.98
XLogP3
4.51
Consensus LogP
4.33
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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