CAS RN: 906088-96-8
3-quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6,7-difluoro-1,4-dihydro-4-oxo-, ethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250621 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS906088-96-8
- Purity/Analytical Methods: >99.0%
906088-96-8 / ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
Basic Information
CAS
906088-96-8
Multi CAS
No
Molecular Formula
C17F4H11N3O3
Molecular Weight
381.280000
Exact Mass
381.073654
InChI
InChI=1S/C17H11F4N3O3/c1-2-27-17(26)8-6-24(16-12(21)4-11(20)15(22)23-16)13-5-10(19)9(18)3-7(13)14(8)25/h3-6H,2H2,1H3,(H2,22,23)
InChIKey
NRRZTJOORMEAJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
87.54
TPSA
87.21
LogP / Solubility
WLOGP
2.7
MLOGP
2.4
XLogP3
3
Consensus LogP
2.7
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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