CAS RN: 1416439-00-3
3-bromo-5-fluoroquinoline
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.20251129 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1416439-00-3
- Purity/Analytical Methods: >99.0%
1416439-00-3 / 3-bromo-5-fluoroquinoline
Basic Information
CAS
1416439-00-3
Multi CAS
No
Molecular Formula
C9H5BrFN
Molecular Weight
226.040000
Exact Mass
224.958940
SMILES
C1=CC2=C(C=C(C=N2)Br)C(=C1)F
InChI
InChI=1S/C9H5BrFN/c10-6-4-7-8(11)2-1-3-9(7)12-5-6/h1-5H
InChIKey
MPVCOZUPDLYPQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
49.4
TPSA
12.89
LogP / Solubility
WLOGP
3.14
MLOGP
2.76
XLogP3
3
Consensus LogP
2.97
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 1416439-08-1 spiro[3.3]heptan-2-amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1416439-08-1.gif)
