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 | Hong Kong | Inquiry |
1050424-03-7 / 4-borono-2-(trifluoromethyl)benzoic acid
4-Borono-2-(trifluoromethyl)benzoic acid | 4-Carboxy-3-(trifluoromethyl)phenylboronic acid | MFCD11856032
Basic Information
CAS
1050424-03-7
Multi CAS
No
Molecular Formula
C8H6BF3O4
Molecular Weight
233.940000
Exact Mass
234.031123
SMILES
B(C1=CC(=C(C=C1)C(=O)O)C(F)(F)F)(O)O
InChI
InChI=1S/C8H6BF3O4/c10-8(11,12)6-3-4(9(15)16)1-2-5(6)7(13)14/h1-3,15-16H,(H,13,14)
InChIKey
WYTZBGVJUBFOBU-UHFFFAOYSA-N
Synonyms
4-Borono-2-(trifluoromethyl)benzoic acid
4-Carboxy-3-(trifluoromethyl)phenylboronic acid
MFCD11856032
4-Borono-2-(trifluoromethyl)benzoic Acid; 3-Trifluoromethyl-4-carboxyphenylboronic Acid;
SCHEMBL9108679
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48.23
TPSA
77.76
LogP / Solubility
WLOGP
0.08
MLOGP
0.08
XLogP3
0.08
Consensus LogP
0.08
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-4.09
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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