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CAS RN: 1401990-62-2
3-Chloro-2-(trifluoromethyl)phenylboronic acid
- Product code: SSC-050684
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1401990-62-2 / [3-chloro-2-(trifluoromethyl)phenyl]boronic acid
Basic Information
CAS
1401990-62-2
Multi CAS
No
Molecular Formula
C7H5BClF3O2
Molecular Weight
224.370000
Exact Mass
224.002322
SMILES
B(C1=C(C(=CC=C1)Cl)C(F)(F)F)(O)O
InChI
InChI=1S/C7H5BClF3O2/c9-5-3-1-2-4(8(13)14)6(5)7(10,11)12/h1-3,13-14H
InChIKey
ICRQHMYYORUKKC-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
2
H-bond donors
2
Molar refractivity
46.28
TPSA
40.46
LogP / Solubility
WLOGP
1.04
MLOGP
0.92
XLogP3
1.04
Consensus LogP
1
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-3.35
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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