CAS RN: 269410-06-2
2-(2-Bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- Product code: SSC-125397
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | >97% | 0 Out of Stock | Beijing | Inquiry |
269410-06-2 / 2-[3-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
Basic Information
CAS
269410-06-2
Multi CAS
No
Molecular Formula
C12H16BBrO2
Molecular Weight
282.970000
Exact Mass
282.042670
SMILES
B1(OCC(CO1)(C)C)C2=CC(=CC=C2)CBr
InChI
InChI=1S/C12H16BBrO2/c1-12(2)8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6H,7-9H2,1-2H3
InChIKey
YMHOSDXBNPFLLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.15
TPSA
18.46
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1533406-38-0 9-([1,1′-Biphenyl]-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5054-jpgcontextbwfzdgvyfhjvb3r8nda0odr8aw1hz2uvanblz3xom2evagy4lzg5mjkxntazmdqyodyvqjuwntquanbnfgrmmdiznzczywrkyjqwzmmzmzrizwm0ntzhmja5mdfmzgjjzdzmzti3m2iwztrintrlnwe0yte3mtflntayn2i.jpeg)
