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CAS 175278-35-0 ETHYL 4-HYDROXY-8-(TRIFLUOROMETHOXY)QUINOLINE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 175278-35-0

ETHYL 4-HYDROXY-8-(TRIFLUOROMETHOXY)QUINOLINE-3-CARBOXYLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250820 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS175278-35-0
  • Purity/Analytical Methods: >99.0%
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175278-35-0 / ethyl 4-oxo-8-(trifluoromethoxy)-1H-quinoline-3-carboxylate

Standard CAS: 175278-35-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175278-35-0
Multi CAS
No
Molecular Formula
C13H10F3NO4
Molecular Weight
301.220000
Exact Mass
301.056192
SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=CC=C2OC(F)(F)F
InChI
InChI=1S/C13H10F3NO4/c1-2-20-12(19)8-6-17-10-7(11(8)18)4-3-5-9(10)21-13(14,15)16/h3-6H,2H2,1H3,(H,17,18)
InChIKey
MVLDLMQMSHLPLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.21
TPSA
68.39

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
3.2
Consensus LogP
2.7
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
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
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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