CAS RN: 1704120-89-7
(3-fluoro-4-((4-Methylpiperidin-1-yl)sulfonyl)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.20250905 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704120-89-7
- Purity/Analytical Methods: >99.0%
1704120-89-7 / [3-fluoro-4-(4-methylpiperidin-1-yl)sulfonylphenyl]boronic acid
Basic Information
CAS
1704120-89-7
Multi CAS
No
Molecular Formula
C12H17BFNO4S
Molecular Weight
301.150000
Exact Mass
301.095538
SMILES
B(C1=CC(=C(C=C1)S(=O)(=O)N2CCC(CC2)C)F)(O)O
InChI
InChI=1S/C12H17BFNO4S/c1-9-4-6-15(7-5-9)20(18,19)12-3-2-10(13(16)17)8-11(12)14/h2-3,8-9,16-17H,4-7H2,1H3
InChIKey
AOCXMMQNKJDARI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.38
TPSA
77.84
LogP / Solubility
WLOGP
-0.07
MLOGP
-0.05
XLogP3
-0.07
Consensus LogP
-0.06
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.61
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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