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CAS 1958082-61-5 3-Quinolinecarboxylic acid, 1,4-dihydro-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)- molecular structure lightbox
CAS RN: 1958082-61-5

3-Quinolinecarboxylic acid, 1,4-dihydro-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)-

  • Product code: SSC-092587
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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: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1958082-61-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1958082-61-5 / 1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid

Standard CAS: 1958082-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1958082-61-5
Multi CAS
No
Molecular Formula
C13H10F3NO4
Molecular Weight
301.220000
Exact Mass
301.056192
SMILES
CC1=C(C(=O)C2=C(N1C)C=CC(=C2)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C13H10F3NO4/c1-6-10(12(19)20)11(18)8-5-7(21-13(14,15)16)3-4-9(8)17(6)2/h3-5H,1-2H3,(H,19,20)
InChIKey
WXLOKPIXDUVKBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.57
TPSA
68.53

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
3.5
Consensus LogP
2.7
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-2.82

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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