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CAS 56881-18-6 ethyl 4-hydroxy-5-(trifluoromethyl)quinoline-3-carboxylate molecular structure lightbox
CAS RN: 56881-18-6

ethyl 4-hydroxy-5-(trifluoromethyl)quinoline-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250731 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS56881-18-6
  • Purity/Analytical Methods: >99.0%
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56881-18-6 / ethyl 4-oxo-5-(trifluoromethyl)-1H-quinoline-3-carboxylate

Standard CAS: 56881-18-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56881-18-6
Multi CAS
No
Molecular Formula
C13F3H10NO3
Molecular Weight
285.220000
Exact Mass
285.061278
InChI
InChI=1S/C13H10F3NO3/c1-2-20-12(19)7-6-17-9-5-3-4-8(13(14,15)16)10(9)11(7)18/h3-6H,2H2,1H3,(H,17,18)
InChIKey
MNVOYAYCMYYYTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.53
TPSA
59.16

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
2.9
Consensus LogP
2.68
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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
1.5

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