CAS RN: 1704065-67-7
(2-(N,N-diMethylsulfaMoyl)-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.20250428 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704065-67-7
- Purity/Analytical Methods: >99.0%
1704065-67-7 / [2-(dimethylsulfamoyl)-4,5-difluorophenyl]boronic acid
Basic Information
CAS
1704065-67-7
Multi CAS
No
Molecular Formula
C8H10BF2NO4S
Molecular Weight
265.050000
Exact Mass
265.039166
SMILES
B(C1=CC(=C(C=C1S(=O)(=O)N(C)C)F)F)(O)O
InChI
InChI=1S/C8H10BF2NO4S/c1-12(2)17(15,16)8-4-7(11)6(10)3-5(8)9(13)14/h3-4,13-14H,1-2H3
InChIKey
YSWHHDQOWOJJFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.06
TPSA
77.84
LogP / Solubility
WLOGP
-1.11
MLOGP
-0.96
XLogP3
-1.11
Consensus LogP
-1.06
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
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)
-5.12
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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