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CAS 328956-38-3 6-nitro-4-(trifluoromethyl)quinolin-2(1H)-one molecular structure lightbox
CAS RN: 328956-38-3

6-nitro-4-(trifluoromethyl)quinolin-2(1H)-one

  • Product code: SSC-138661
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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, 5g
  • 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 328956-38-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

328956-38-3 / 6-nitro-4-(trifluoromethyl)-1H-quinolin-2-one

Standard CAS: 328956-38-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
328956-38-3
Multi CAS
Yes
Molecular Formula
C10F3H5N2O3
Molecular Weight
258.150000
Exact Mass
258.025227
InChI
InChI=1S/C10H5F3N2O3/c11-10(12,13)7-4-9(16)14-8-2-1-5(15(17)18)3-6(7)8/h1-4H,(H,14,16)
InChIKey
OEJWOBFABPUFPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.23
TPSA
76

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
1.6
Consensus LogP
2.08
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

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

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