CAS RN: 1150561-78-6
3-BROMO-2-FLUOROPYRIDINE-4-BORONIC ACID PINACOL ESTER
- Product code: SSC-014765
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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1150561-78-6 / 3-bromo-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
3-Bromo-2-fluoropyridine-4-boronic acid pinacol ester | 3-BROMO-2-FLUORO-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDINE | MFCD08063110
Basic Information
CAS
1150561-78-6
Multi CAS
Yes
Molecular Formula
C11H14BBrFNO2
Molecular Weight
301.950000
Exact Mass
301.028500
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=NC=C2)F)Br
InChI
InChI=1S/C11H14BBrFNO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-15-9(14)8(7)13/h5-6H,1-4H3
InChIKey
IDLDFQKIZOVRPP-UHFFFAOYSA-N
Synonyms
3-Bromo-2-fluoropyridine-4-boronic acid pinacol ester
3-BROMO-2-FLUORO-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDINE
MFCD08063110
Pyridine, 3-bromo-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
3-Bromo-2-fluoropyridine-4-boronic acid, pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
67.61
TPSA
31.35
LogP / Solubility
WLOGP
2.28
MLOGP
2.02
XLogP3
2.28
Consensus LogP
2.19
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-2.94
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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