CAS RN: 1704066-89-6
(2-(N,N-diethylsulfaMoyl)-4,5-difluorophenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250318 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704066-89-6
- Purity/Analytical Methods: >99.0%
1704066-89-6 / [2-(diethylsulfamoyl)-4,5-difluorophenyl]boronic acid
Basic Information
CAS
1704066-89-6
Multi CAS
No
Molecular Formula
C10H14BF2NO4S
Molecular Weight
293.100000
Exact Mass
293.070466
SMILES
B(C1=CC(=C(C=C1S(=O)(=O)N(CC)CC)F)F)(O)O
InChI
InChI=1S/C10H14BF2NO4S/c1-3-14(4-2)19(17,18)10-6-9(13)8(12)5-7(10)11(15)16/h5-6,15-16H,3-4H2,1-2H3
InChIKey
CYCIHRVTNLCHHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.29
TPSA
77.84
LogP / Solubility
WLOGP
-0.32
MLOGP
-0.27
XLogP3
-0.32
Consensus LogP
-0.3
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-4.74
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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