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CAS 31602-18-3 ethyl 8-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylate molecular structure lightbox
CAS RN: 31602-18-3

ethyl 8-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260424 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS31602-18-3
  • Purity/Analytical Methods: >99.0%
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31602-18-3 / ethyl 8-(trifluoromethyl)-1,4-dihydroquinoline-3-carboxylate

Standard CAS: 31602-18-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31602-18-3
Multi CAS
No
Molecular Formula
C13F3H12NO2
Molecular Weight
271.230000
Exact Mass
271.082013
InChI
InChI=1S/C13H12F3NO2/c1-2-19-12(18)9-6-8-4-3-5-10(13(14,15)16)11(8)17-7-9/h3-5,7,17H,2,6H2,1H3
InChIKey
ARZJITASPSUNLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.49
TPSA
38.33

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3.2
Consensus LogP
3.02
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

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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