![CAS 2249826-22-8 2H-Pyran, tetrahydro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2249826-22-8.gif)
CAS RN: 2249826-22-8
2H-Pyran, tetrahydro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-
- Product code: SSC-109996
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
2249826-22-8 / 4,4,5,5-tetramethyl-2-(oxan-4-ylmethyl)-1,3,2-dioxaborolane
Basic Information
CAS
2249826-22-8
Multi CAS
No
Molecular Formula
C12H23BO3
Molecular Weight
226.120000
Exact Mass
226.174025
SMILES
B1(OC(C(O1)(C)C)(C)C)CC2CCOCC2
InChI
InChI=1S/C12H23BO3/c1-11(2)12(3,4)16-13(15-11)9-10-5-7-14-8-6-10/h10H,5-9H2,1-4H3
InChIKey
IPGDTKLIAIPNJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
64.43
TPSA
27.69
LogP / Solubility
WLOGP
2.51
MLOGP
2.21
XLogP3
2.51
Consensus LogP
2.41
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.32
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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