CAS RN: 1704066-72-7
(3-(N-MethoxysulfaMoyl)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.20260524 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1704066-72-7
- Purity/Analytical Methods: >99.0%
1704066-72-7 / [3-(methoxysulfamoyl)phenyl]boronic acid
Basic Information
CAS
1704066-72-7
Multi CAS
No
Molecular Formula
C7H10BNO5S
Molecular Weight
231.040000
Exact Mass
231.037274
SMILES
B(C1=CC(=CC=C1)S(=O)(=O)NOC)(O)O
InChI
InChI=1S/C7H10BNO5S/c1-14-9-15(12,13)7-4-2-3-6(5-7)8(10)11/h2-5,9-11H,1H3
InChIKey
ASJYQZKDXCIXAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
53.6
TPSA
95.86
LogP / Solubility
WLOGP
-1.79
MLOGP
-1.57
XLogP3
-1.79
Consensus LogP
-1.72
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-0.16
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.15
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)
-5.4
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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