CAS RN: 1314987-50-2
(5-(N-(tert-Butyl)sulfamoyl)pyridin-3-yl)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.20260319 | 25mg | In stock | Shanghai | Inquiry |
- Product code: LINN905299
1314987-50-2 / [5-(tert-butylsulfamoyl)-3-pyridinyl]boronic acid
Basic Information
CAS
1314987-50-2
Multi CAS
No
Molecular Formula
C9H15BN2O4S
Molecular Weight
258.110000
Exact Mass
258.084558
SMILES
B(C1=CC(=CN=C1)S(=O)(=O)NC(C)(C)C)(O)O
InChI
InChI=1S/C9H15BN2O4S/c1-9(2,3)12-17(15,16)8-4-7(10(13)14)5-11-6-8/h4-6,12-14H,1-3H3
InChIKey
BHXPLHQBIOVPCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
64.14
TPSA
99.52
LogP / Solubility
WLOGP
-1.16
MLOGP
-1.02
XLogP3
-1.16
Consensus LogP
-1.11
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
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)
-5.12
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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