CAS RN: 1704121-57-2
(3-(N,N-dimethylsulfamoyl)-4-fluorophenyl)boronic acid
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.20250608 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704121-57-2
- Purity/Analytical Methods: >99.0%
1704121-57-2 / [3-(dimethylsulfamoyl)-4-fluorophenyl]boronic acid
Basic Information
CAS
1704121-57-2
Multi CAS
No
Molecular Formula
C8H11BFNO4S
Molecular Weight
247.060000
Exact Mass
247.048587
SMILES
B(C1=CC(=C(C=C1)F)S(=O)(=O)N(C)C)(O)O
InChI
InChI=1S/C8H11BFNO4S/c1-11(2)16(14,15)8-5-6(9(12)13)3-4-7(8)10/h3-5,12-13H,1-2H3
InChIKey
ZAOBAJDXTMHAKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.1
TPSA
77.84
LogP / Solubility
WLOGP
-1.24
MLOGP
-1.09
XLogP3
-1.24
Consensus LogP
-1.19
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.59
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)
-5.11
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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