CAS RN: 2223005-33-0
4,4,5,5-tetraMethyl-2-(3-(tetrahydrofuran-3-yl)phenyl)-1,3,2-dioxaborolane
- Product code: SSC-106958
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 | Shenzhen | Inquiry |
2223005-33-0 / 4,4,5,5-tetramethyl-2-[3-(oxolan-3-yl)phenyl]-1,3,2-dioxaborolane
Basic Information
CAS
2223005-33-0
Multi CAS
No
Molecular Formula
C16H23BO3
Molecular Weight
274.200000
Exact Mass
274.174025
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C3CCOC3
InChI
InChI=1S/C16H23BO3/c1-15(2)16(3,4)20-17(19-15)14-7-5-6-12(10-14)13-8-9-18-11-13/h5-7,10,13H,8-9,11H2,1-4H3
InChIKey
UJTGSIPZFZUJIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
80.34
TPSA
27.69
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2.49
Consensus LogP
2.39
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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