CAS RN: 1449145-31-6
3-(Di-n-propylsulfamoyl)benzeneboronic 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.20250602 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1449145-31-6
- Purity/Analytical Methods: >99.0%
1449145-31-6 / [3-(dipropylsulfamoyl)phenyl]boronic acid
Basic Information
CAS
1449145-31-6
Multi CAS
No
Molecular Formula
C12H20BNO4S
Molecular Weight
285.170000
Exact Mass
285.120610
SMILES
B(C1=CC(=CC=C1)S(=O)(=O)N(CCC)CCC)(O)O
InChI
InChI=1S/C12H20BNO4S/c1-3-8-14(9-4-2)19(17,18)12-7-5-6-11(10-12)13(15)16/h5-7,10,15-16H,3-4,8-9H2,1-2H3
InChIKey
NUYSZOMJDYKRCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.61
TPSA
77.84
LogP / Solubility
WLOGP
0.18
MLOGP
0.17
XLogP3
0.18
Consensus LogP
0.18
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-4.33
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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