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CAS 587886-11-1 4-BROMO-2-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 587886-11-1

4-BROMO-2-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLIC ACID

  • Product code: SSC-167110
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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 587886-11-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

587886-11-1 / 4-bromo-2-(trifluoromethyl)quinoline-3-carboxylic acid

Standard CAS: 587886-11-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
587886-11-1
Multi CAS
No
Molecular Formula
BC11H5NO2Rf3
Molecular Weight
320.060000
Exact Mass
318.945580
InChI
InChI=1S/C11H5BrF3NO2/c12-8-5-3-1-2-4-6(5)16-9(11(13,14)15)7(8)10(17)18/h1-4H,(H,17,18)
InChIKey
IMXGCAYXSYGXDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.4
TPSA
50.19

LogP / Solubility

WLOGP
3.71
MLOGP
3.28
XLogP3
3.3
Consensus LogP
3.43
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

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

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