CAS RN: 913835-31-1
3-(3-BROMOPHENYLSULPHONAMIDO)BENZENEBORONIC ACID 95
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251228 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS913835-31-1
- Purity/Analytical Methods: >99.0%
913835-31-1 / [3-[(3-bromophenyl)sulfonylamino]phenyl]boronic acid
Basic Information
CAS
913835-31-1
Multi CAS
No
Molecular Formula
B2C12H11O4RnS
Molecular Weight
356.000000
Exact Mass
354.968520
InChI
InChI=1S/C12H11BBrNO4S/c14-10-4-2-6-12(8-10)20(18,19)15-11-5-1-3-9(7-11)13(16)17/h1-8,15-17H
InChIKey
AJQSIDSDMAZIHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
81.22
TPSA
86.63
LogP / Solubility
WLOGP
0.93
MLOGP
0.84
XLogP3
0.93
Consensus LogP
0.9
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-4.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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