CAS RN: 1646842-16-1
3-Bromo-4-fluorophenylboronic acid pinacol ester
- Product code: SSC-071999
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 | Shenzhen | Inquiry |
1646842-16-1 / 2-(3-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1646842-16-1
Multi CAS
No
Molecular Formula
C12H15BBrFO2
Molecular Weight
300.960000
Exact Mass
300.033250
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)F)Br
InChI
InChI=1S/C12H15BBrFO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8/h5-7H,1-4H3
InChIKey
GZNYEVRWYUIXSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
69.82
TPSA
18.46
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.89
Consensus LogP
2.78
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
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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