CAS RN: 252663-49-3
252663-49-3
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.20250324 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS252663-49-3
- Purity/Analytical Methods: >99.0%
252663-49-3 / (3-benzamidophenyl)boronic acid
Basic Information
CAS
252663-49-3
Multi CAS
No
Molecular Formula
C13H12BNO3
Molecular Weight
241.050000
Exact Mass
241.091023
SMILES
B(C1=CC(=CC=C1)NC(=O)C2=CC=CC=C2)(O)O
InChI
InChI=1S/C13H12BNO3/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18/h1-9,17-18H,(H,15,16)
InChIKey
WYITUHAPFVNFMB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.66
TPSA
69.56
LogP / Solubility
WLOGP
0.62
MLOGP
0.55
XLogP3
0.62
Consensus LogP
0.6
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-3.75
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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