CAS RN: 1704067-22-0
(4-(N,N-diethylsulfaMoyl)-3,5-diMethylphenyl)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.20260227 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704067-22-0
- Purity/Analytical Methods: >99.0%
1704067-22-0 / [4-(diethylsulfamoyl)-3,5-dimethylphenyl]boronic acid
Basic Information
CAS
1704067-22-0
Multi CAS
No
Molecular Formula
C12H20BNO4S
Molecular Weight
285.170000
Exact Mass
285.120610
SMILES
B(C1=CC(=C(C(=C1)C)S(=O)(=O)N(CC)CC)C)(O)O
InChI
InChI=1S/C12H20BNO4S/c1-5-14(6-2)19(17,18)12-9(3)7-11(13(15)16)8-10(12)4/h7-8,15-16H,5-6H2,1-4H3
InChIKey
PHMYJQTZLISWIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.85
TPSA
77.84
LogP / Solubility
WLOGP
0.01
MLOGP
0.02
XLogP3
0.01
Consensus LogP
0.01
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-4.45
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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