CAS RN: 874288-05-8
4-(3-FLUOROPHENYLCARBAMOYL)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.20250220 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS874288-05-8
- Purity/Analytical Methods: >99.0%
874288-05-8 / [4-[(3-fluorophenyl)carbamoyl]phenyl]boronic acid
Basic Information
CAS
874288-05-8
Multi CAS
No
Molecular Formula
C13H11BFNO3
Molecular Weight
259.040000
Exact Mass
259.081602
SMILES
B(C1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)F)(O)O
InChI
InChI=1S/C13H11BFNO3/c15-11-2-1-3-12(8-11)16-13(17)9-4-6-10(7-5-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey
CVYDMRNYGKMSDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.62
TPSA
69.56
LogP / Solubility
WLOGP
0.76
MLOGP
0.67
XLogP3
0.76
Consensus LogP
0.73
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-3.76
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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