CAS RN: 871333-05-0
3-(1H-1,2,4-TRIAZOL-3-YL-CARBAMOYL)PHENYLBORONIC ACID
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.20250318 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS871333-05-0
- Purity/Analytical Methods: >99.0%
871333-05-0 / [3-(1H-1,2,4-triazol-5-ylcarbamoyl)phenyl]boronic acid
Basic Information
CAS
871333-05-0
Multi CAS
No
Molecular Formula
BC9H9N4O3
Molecular Weight
232.010000
Exact Mass
232.076770
InChI
InChI=1S/C9H9BN4O3/c15-8(13-9-11-5-12-14-9)6-2-1-3-7(4-6)10(16)17/h1-5,16-17H,(H2,11,12,13,14,15)
InChIKey
JXMAEIBAKRAGBL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
60.6
TPSA
111.13
LogP / Solubility
WLOGP
-1.26
MLOGP
-1.11
XLogP3
-1.26
Consensus LogP
-1.21
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.55
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.48
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)
-5.03
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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