CAS RN: 1704069-29-3
(3-(N,N-diethylsulfaMoyl)-4-(trifluoroMethoxy)phenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260602 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704069-29-3
- Purity/Analytical Methods: >99.0%
1704069-29-3 / [3-(diethylsulfamoyl)-4-(trifluoromethoxy)phenyl]boronic acid
Basic Information
CAS
1704069-29-3
Multi CAS
No
Molecular Formula
C11H15BF3NO5S
Molecular Weight
341.120000
Exact Mass
341.071608
SMILES
B(C1=CC(=C(C=C1)OC(F)(F)F)S(=O)(=O)N(CC)CC)(O)O
InChI
InChI=1S/C11H15BF3NO5S/c1-3-16(4-2)22(19,20)10-7-8(12(17)18)5-6-9(10)21-11(13,14)15/h5-7,17-18H,3-4H2,1-2H3
InChIKey
QAJUTEIBOWDGOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.06
TPSA
87.07
LogP / Solubility
WLOGP
0.3
MLOGP
0.28
XLogP3
0.3
Consensus LogP
0.29
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.59
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
2.5
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