CAS RN: 100501-62-0
Ethyl 1-Ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate
- Product code: SSC-001088
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
100501-62-0 / ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate | EC 405-880-3 | RefChem:593323
Basic Information
CAS
100501-62-0
Multi CAS
Yes
Molecular Formula
C14H12F3NO3
Molecular Weight
299.240000
Exact Mass
299.076928
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)F)F)C(=O)OCC
InChI
InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3
InChIKey
LWLLHOVWIFISMG-UHFFFAOYSA-N
Synonyms
Ethyl 1-ethyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylate
EC 405-880-3
RefChem:593323
405-880-3
626-421-5
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
69.71
TPSA
48.3
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
1.9
Consensus LogP
2.28
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501
