CAS RN: 1704095-91-9
(3-fluoro-4-(N-MethylsulfaMoyl)phenyl)boronic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251222 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704095-91-9
- Purity/Analytical Methods: >99.0%
1704095-91-9 / [3-fluoro-4-(methylsulfamoyl)phenyl]boronic acid
Basic Information
CAS
1704095-91-9
Multi CAS
No
Molecular Formula
C7H9BFNO4S
Molecular Weight
233.030000
Exact Mass
233.032937
SMILES
B(C1=CC(=C(C=C1)S(=O)(=O)NC)F)(O)O
InChI
InChI=1S/C7H9BFNO4S/c1-10-15(13,14)7-3-2-5(8(11)12)4-6(7)9/h2-4,10-12H,1H3
InChIKey
MPYRCSBAWGPDQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
52.47
TPSA
86.63
LogP / Solubility
WLOGP
-1.59
MLOGP
-1.39
XLogP3
-1.59
Consensus LogP
-1.52
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-0.33
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.22
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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