CAS RN: 2096333-99-0
3-Nitro-4-(trifluoromethoxy)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.20251026 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2096333-99-0
- Purity/Analytical Methods: >99.0%
2096333-99-0 / [3-nitro-4-(trifluoromethoxy)phenyl]boronic acid
Basic Information
CAS
2096333-99-0
Multi CAS
No
Molecular Formula
C7H5BF3NO5
Molecular Weight
250.930000
Exact Mass
251.021287
SMILES
B(C1=CC(=C(C=C1)OC(F)(F)F)[N+](=O)[O-])(O)O
InChI
InChI=1S/C7H5BF3NO5/c9-7(10,11)17-6-2-1-4(8(13)14)3-5(6)12(15)16/h1-3,13-14H
InChIKey
HEYISZILWXZDPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
49.6
TPSA
92.83
LogP / Solubility
WLOGP
0.17
MLOGP
0.16
XLogP3
0.17
Consensus LogP
0.17
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.13
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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