CAS RN: 1704067-27-5
(4-(N,N-diMethylsulfaMoyl)-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.20251124 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704067-27-5
- Purity/Analytical Methods: >99.0%
1704067-27-5 / [4-(dimethylsulfamoyl)-3,5-dimethylphenyl]boronic acid
Basic Information
CAS
1704067-27-5
Multi CAS
No
Molecular Formula
C10H16BNO4S
Molecular Weight
257.120000
Exact Mass
257.089309
SMILES
B(C1=CC(=C(C(=C1)C)S(=O)(=O)N(C)C)C)(O)O
InChI
InChI=1S/C10H16BNO4S/c1-7-5-9(11(13)14)6-8(2)10(7)17(15,16)12(3)4/h5-6,13-14H,1-4H3
InChIKey
LXLPZSFYAKFYEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.61
TPSA
77.84
LogP / Solubility
WLOGP
-0.77
MLOGP
-0.67
XLogP3
-0.77
Consensus LogP
-0.74
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.06
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)
-4.83
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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