CAS RN: 2040476-05-7
4-(N,N-Dimethylaminomethyl)-3-fluorophenylboronic acid, pinacol ester
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: SSC-096008
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 |
2040476-05-7 / 1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine
Basic Information
CAS
2040476-05-7
Multi CAS
No
Molecular Formula
C15H23BFNO2
Molecular Weight
279.160000
Exact Mass
279.180587
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CN(C)C)F
InChI
InChI=1S/C15H23BFNO2/c1-14(2)15(3,4)20-16(19-14)12-8-7-11(10-18(5)6)13(17)9-12/h7-9H,10H2,1-6H3
InChIKey
WLCWSKKTTWXRPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
79.51
TPSA
21.7
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.19
Consensus LogP
2.1
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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