![CAS 1793091-29-8 [2-AMINO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7839018.gif)
CAS RN: 1793091-29-8
[2-AMINO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC ACID
- Product code: SSC-079891
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1793091-29-8 / [2-amino-5-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
1793091-29-8
Multi CAS
No
Molecular Formula
C7H7BF3NO2
Molecular Weight
204.940000
Exact Mass
205.052193
SMILES
B(C1=C(C=CC(=C1)C(F)(F)F)N)(O)O
InChI
InChI=1S/C7H7BF3NO2/c9-7(10,11)4-1-2-6(12)5(3-4)8(13)14/h1-3,13-14H,12H2
InChIKey
GBIGUIVUUCIHGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.68
TPSA
66.48
LogP / Solubility
WLOGP
-0.03
MLOGP
-0.03
XLogP3
-0.03
Consensus LogP
-0.03
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.99
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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