CAS RN: 176722-72-8
7-BROMO-2-TRIFLUOROMETHYLQUINOLINE
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.20250111 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS176722-72-8
- Purity/Analytical Methods: >99.0%
176722-72-8 / 7-bromo-2-(trifluoromethyl)quinoline
Basic Information
CAS
176722-72-8
Multi CAS
No
Molecular Formula
C10H5BrF3N
Molecular Weight
276.050000
Exact Mass
274.955750
SMILES
C1=CC(=CC2=C1C=CC(=N2)C(F)(F)F)Br
InChI
InChI=1S/C10H5BrF3N/c11-7-3-1-6-2-4-9(10(12,13)14)15-8(6)5-7/h1-5H
InChIKey
UUNVOMGLLKLGNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
54.45
TPSA
12.89
LogP / Solubility
WLOGP
4.02
MLOGP
3.54
XLogP3
3.8
Consensus LogP
3.79
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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