CAS RN: 1704081-32-2
(2-Methoxy-5-(N-MethylsulfaMoyl)phenyl)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.20260622 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704081-32-2
- Purity/Analytical Methods: >99.0%
1704081-32-2 / [2-methoxy-5-(methylsulfamoyl)phenyl]boronic acid
Basic Information
CAS
1704081-32-2
Multi CAS
No
Molecular Formula
C8H12BNO5S
Molecular Weight
245.070000
Exact Mass
245.052924
SMILES
B(C1=C(C=CC(=C1)S(=O)(=O)NC)OC)(O)O
InChI
InChI=1S/C8H12BNO5S/c1-10-16(13,14)6-3-4-8(15-2)7(5-6)9(11)12/h3-5,10-12H,1-2H3
InChIKey
GQBAZKRXPRYRKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
59.07
TPSA
95.86
LogP / Solubility
WLOGP
-1.72
MLOGP
-1.51
XLogP3
-1.72
Consensus LogP
-1.65
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.33
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
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)
-5.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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