CAS RN: 1072951-46-2
8-(TRIFLUOROMETHOXY)QUINOLIN-5-YLBORONIC 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.20250621 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1072951-46-2
- Purity/Analytical Methods: >99.0%
1072951-46-2 / [8-(trifluoromethoxy)quinolin-5-yl]boronic acid
8-Trifluoromethoxyquinoline-5-boronic acid | (8-(Trifluoromethoxy)quinolin-5-yl)boronic acid | [8-(trifluoromethoxy)quinolin-5-yl]boronic acid
Basic Information
CAS
1072951-46-2
Multi CAS
No
Molecular Formula
C10H7BF3NO3
Molecular Weight
256.980000
Exact Mass
257.047108
SMILES
B(C1=C2C=CC=NC2=C(C=C1)OC(F)(F)F)(O)O
InChI
InChI=1S/C10H7BF3NO3/c12-10(13,14)18-8-4-3-7(11(16)17)6-2-1-5-15-9(6)8/h1-5,16-17H
InChIKey
ZDAZERWIWJDFAV-UHFFFAOYSA-N
Synonyms
8-Trifluoromethoxyquinoline-5-boronic acid
(8-(Trifluoromethoxy)quinolin-5-yl)boronic acid
[8-(trifluoromethoxy)quinolin-5-yl]boronic acid
MFCD11504851
SCHEMBL29955034
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.25
TPSA
62.58
LogP / Solubility
WLOGP
0.81
MLOGP
0.72
XLogP3
0.81
Consensus LogP
0.78
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-3.71
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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