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CAS 261956-65-4 2-chloro-5-(trifluoromethyl)pyridine 1-oxide molecular structure lightbox
CAS RN: 261956-65-4

2-chloro-5-(trifluoromethyl)pyridine 1-oxide

  • Product code: SSC-123348
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 10g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 261956-65-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 3 In Stock Hong Kong Inquiry
1g ≥97% 3 In Stock Hong Kong Inquiry
5g ≥97% 3 In Stock Shenzhen Inquiry
10g ≥97% 3 In Stock Beijing Inquiry

261956-65-4 / 2-chloro-1-oxido-5-(trifluoromethyl)pyridin-1-ium

Standard CAS: 261956-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261956-65-4
Multi CAS
No
Molecular Formula
C6H3ClF3NO
Molecular Weight
197.540000
Exact Mass
196.985526
SMILES
C1=CC(=[N+](C=C1C(F)(F)F)[O-])Cl
InChI
InChI=1S/C6H3ClF3NO/c7-5-2-1-4(3-11(5)12)6(8,9)10/h1-3H
InChIKey
BQICMLHZXPNIBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
35.41
TPSA
26.94

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.7
Consensus LogP
1.81
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

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

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