CAS RN: 1150271-35-4
3-(Diethylcarbamoyl)-2-fluorophenylboronic acid,pinacol ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260428 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1150271-35-4
- Purity/Analytical Methods: >99.0%
1150271-35-4 / N,N-diethyl-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
N,N-Diethyl-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide | 3-(Diethylcarbamoyl)-2-fluorophenylboronic acid, pinacol ester | MFCD11855963
Basic Information
CAS
1150271-35-4
Multi CAS
Yes
Molecular Formula
C17H25BFNO3
Molecular Weight
321.200000
Exact Mass
321.191152
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C(=O)N(CC)CC)F
InChI
InChI=1S/C17H25BFNO3/c1-7-20(8-2)15(21)12-10-9-11-13(14(12)19)18-22-16(3,4)17(5,6)23-18/h9-11H,7-8H2,1-6H3
InChIKey
LLJFOTFAXLGGPT-UHFFFAOYSA-N
Synonyms
N,N-Diethyl-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
3-(Diethylcarbamoyl)-2-fluorophenylboronic acid, pinacol ester
MFCD11855963
Benzamide, N,N-diethyl-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
DTXSID20674944
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
89.37
TPSA
38.77
LogP / Solubility
WLOGP
2.61
MLOGP
2.31
XLogP3
2.61
Consensus LogP
2.51
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
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
2.5
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