![CAS 1243264-54-1 2,6-Bis[(2,2,6,6-tetramethyl-1-piperidinyl)methyl]phenylboronic Acid (contains varying amounts of Anhydride) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b3927-jpgcontextbwfzdgvyfhjvb3r8nde1otf8aw1hz2uvanblz3xonduvadzmlzg5mjg5otixmdazodivqjm5mjcuanbnfdcyodnkywzlmze4nta5nwzjotiymduxndliytkzogy1ywi4mwy4yta4nzaxotyymme3ztqwotkwmdfinjziyjm.jpeg)
CAS RN: 1243264-54-1
2,6-Bis[(2,2,6,6-tetramethyl-1-piperidinyl)methyl]phenylboronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-028223
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 | Hong Kong | Inquiry |
1243264-54-1 / [2,6-bis[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]boronic acid
Basic Information
CAS
1243264-54-1
Multi CAS
No
Molecular Formula
C26H45BN2O2
Molecular Weight
428.500000
Exact Mass
428.357409
SMILES
B(C1=C(C=CC=C1CN2C(CCCC2(C)C)(C)C)CN3C(CCCC3(C)C)(C)C)(O)O
InChI
InChI=1S/C26H45BN2O2/c1-23(2)14-10-15-24(3,4)28(23)18-20-12-9-13-21(22(20)27(30)31)19-29-25(5,6)16-11-17-26(29,7)8/h9,12-13,30-31H,10-11,14-19H2,1-8H3
InChIKey
VSCRLRJQVRYOGB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
131.37
TPSA
46.94
LogP / Solubility
WLOGP
4.45
MLOGP
3.95
XLogP3
4.45
Consensus LogP
4.28
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.17
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
2.5
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