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CAS 590372-08-0 2-BROMO-8-IODO-4-(TRIFLUOROMETHYL)QUINOLINE molecular structure lightbox
CAS RN: 590372-08-0

2-BROMO-8-IODO-4-(TRIFLUOROMETHYL)QUINOLINE

  • Product code: SSC-167414
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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: ≥95%
  • 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 590372-08-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

590372-08-0 / 2-bromo-8-iodo-4-(trifluoromethyl)quinoline

Standard CAS: 590372-08-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
590372-08-0
Multi CAS
No
Molecular Formula
BC10H4InRf3
Molecular Weight
401.950000
Exact Mass
400.852390
InChI
InChI=1S/C10H4BrF3IN/c11-8-4-6(10(12,13)14)5-2-1-3-7(15)9(5)16-8/h1-4H
InChIKey
NAXMHUNFVJEUMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
67.16
TPSA
12.89

LogP / Solubility

WLOGP
4.62
MLOGP
4.09
XLogP3
4.7
Consensus LogP
4.47
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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