CAS RN: 1704121-64-1
(3-(N,N-diethylsulfamoyl)-4-fluorophenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251121 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704121-64-1
- Purity/Analytical Methods: >99.0%
1704121-64-1 / [3-(diethylsulfamoyl)-4-fluorophenyl]boronic acid
Basic Information
CAS
1704121-64-1
Multi CAS
No
Molecular Formula
C10H15BFNO4S
Molecular Weight
275.110000
Exact Mass
275.079888
SMILES
B(C1=CC(=C(C=C1)F)S(=O)(=O)N(CC)CC)(O)O
InChI
InChI=1S/C10H15BFNO4S/c1-3-13(4-2)18(16,17)10-7-8(11(14)15)5-6-9(10)12/h5-7,14-15H,3-4H2,1-2H3
InChIKey
XLBPAWWHKBQWKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.33
TPSA
77.84
LogP / Solubility
WLOGP
-0.46
MLOGP
-0.4
XLogP3
-0.46
Consensus LogP
-0.44
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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