CAS RN: 1212021-62-9
(3-Cyano-5-(trifluoroMethyl)phenyl)boronic acid
- Product code: SSC-022948
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
1212021-62-9 / [3-cyano-5-(trifluoromethyl)phenyl]boronic acid
(3-Cyano-5-(trifluoromethyl)phenyl)boronic acid | 3-Cyano-5-(trifluoromethyl)phenylboronic acid | [3-cyano-5-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
1212021-62-9
Multi CAS
No
Molecular Formula
C8H5BF3NO2
Molecular Weight
214.940000
Exact Mass
215.036543
SMILES
B(C1=CC(=CC(=C1)C(F)(F)F)C#N)(O)O
InChI
InChI=1S/C8H5BF3NO2/c10-8(11,12)6-1-5(4-13)2-7(3-6)9(14)15/h1-3,14-15H
InChIKey
CTJAWCWPRYNDDQ-UHFFFAOYSA-N
Synonyms
(3-Cyano-5-(trifluoromethyl)phenyl)boronic acid
3-Cyano-5-(trifluoromethyl)phenylboronic acid
[3-cyano-5-(trifluoromethyl)phenyl]boronic acid
MFCD03095102
(3-Cyano-5-(trifluoromethyl)phenyl)boronicacid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.98
TPSA
64.25
LogP / Solubility
WLOGP
0.26
MLOGP
0.23
XLogP3
0.26
Consensus LogP
0.25
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
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)
-3.85
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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