CAS RN: 2638502-53-9
(2-amino-3,5-dichloro-6-fluorophenyl)boronic 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.20251118 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2638502-53-9
- Purity/Analytical Methods: >99.0%
2638502-53-9 / (2-amino-3,5-dichloro-6-fluorophenyl)boronic acid
Basic Information
CAS
2638502-53-9
Multi CAS
No
Molecular Formula
C6H5BCl2FNO2
Molecular Weight
223.820000
Exact Mass
222.977442
SMILES
B(C1=C(C(=CC(=C1F)Cl)Cl)N)(O)O
InChI
InChI=1S/C6H5BCl2FNO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,12-13H,11H2
InChIKey
OJTOLMLBAWMROB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
50.66
TPSA
66.48
LogP / Solubility
WLOGP
0.39
MLOGP
0.35
XLogP3
0.39
Consensus LogP
0.38
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-3.81
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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