![CAS 916747-52-9 Boronic acid, B-[2-bromo-5-(1,1-dimethylethyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/916747-52-9.gif)
CAS RN: 916747-52-9
Boronic acid, B-[2-bromo-5-(1,1-dimethylethyl)phenyl]-
- Product code: SSC-205041
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 |
916747-52-9 / (2-bromo-5-tert-butylphenyl)boronic acid
Basic Information
CAS
916747-52-9
Multi CAS
No
Molecular Formula
C10H14BBRO2
Molecular Weight
256.930000
Exact Mass
256.027020
InChI
InChI=1S/C10H14BBrO2/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,13-14H,1-3H3
InChIKey
VJXTZFJQNHGDIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.67
TPSA
40.46
LogP / Solubility
WLOGP
1.43
MLOGP
1.26
XLogP3
1.43
Consensus LogP
1.37
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-3.27
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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