CAS RN: 2096334-75-5
3-(2,5-Dimethylphenylcarbamoyl)-4-fluorobenzeneboronic acid（WS204565）
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251216 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2096334-75-5
- Purity/Analytical Methods: >99.0%
2096334-75-5 / [3-[(2,5-dimethylphenyl)carbamoyl]-4-fluorophenyl]boronic acid
Basic Information
CAS
2096334-75-5
Multi CAS
No
Molecular Formula
C15H15BFNO3
Molecular Weight
287.100000
Exact Mass
287.112902
SMILES
B(C1=CC(=C(C=C1)F)C(=O)NC2=C(C=CC(=C2)C)C)(O)O
InChI
InChI=1S/C15H15BFNO3/c1-9-3-4-10(2)14(7-9)18-15(19)12-8-11(16(20)21)5-6-13(12)17/h3-8,20-21H,1-2H3,(H,18,19)
InChIKey
ITTKZMHMESMYEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
80.09
TPSA
69.56
LogP / Solubility
WLOGP
1.37
MLOGP
1.22
XLogP3
1.37
Consensus LogP
1.32
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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