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CAS 53985-74-3 4-Hydroxy-7-trifluoromethoxyquinoline-3-carboxylic acid molecular structure lightbox
CAS RN: 53985-74-3

4-Hydroxy-7-trifluoromethoxyquinoline-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS53985-74-3
  • Purity/Analytical Methods: >99.0%
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53985-74-3 / 4-oxo-7-(trifluoromethoxy)-1H-quinoline-3-carboxylic acid

Standard CAS: 53985-74-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53985-74-3
Multi CAS
No
Molecular Formula
C11F3H6NO4
Molecular Weight
273.160000
Exact Mass
273.024892
InChI
InChI=1S/C11H6F3NO4/c12-11(13,14)19-5-1-2-6-8(3-5)15-4-7(9(6)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
InChIKey
WSRHNQMYSSCBOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.21
TPSA
79.39

LogP / Solubility

WLOGP
2.12
MLOGP
1.88
XLogP3
3
Consensus LogP
2.33
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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