CAS RN: 98349-25-8
Ethyl 1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
- Product code: SSC-212645
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: 10g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
98349-25-8 / ethyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
Basic Information
CAS
98349-25-8
Multi CAS
No
Molecular Formula
C15F2H13NO3
Molecular Weight
293.260000
Exact Mass
293.086350
InChI
InChI=1S/C15H13F2NO3/c1-2-21-15(20)10-7-18(8-3-4-8)13-6-12(17)11(16)5-9(13)14(10)19/h5-8H,2-4H2,1H3
InChIKey
QYGNYHKBMNUIJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
72.35
TPSA
48.3
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2
Consensus LogP
2.42
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
