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CAS 117519-08-1 2-Chloro-3-Nitro-6-Trifluoromethyl Pyridine molecular structure lightbox
CAS RN: 117519-08-1

2-Chloro-3-Nitro-6-Trifluoromethyl Pyridine

  • Product code: SSC-017373
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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: 1g, 0.25g, 0.1g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 6
  • 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 117519-08-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Beijing Inquiry
0.25g >97% 3 In Stock Shenzhen Inquiry
0.1g >97% 2 In Stock Beijing Inquiry
5g >97% 1 In Stock Hong Kong Inquiry
10g >97% 1 In Stock Shenzhen Inquiry
25g >97% 1 In Stock Beijing Inquiry

117519-08-1 / 2-chloro-3-nitro-6-(trifluoromethyl)pyridine

2-chloro-3-nitro-6-(trifluoromethyl)pyridine | 2-Chloro-3-nitro-6-trifluoromethyl pyridine | MFCD09864674

Standard CAS: 117519-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117519-08-1
Multi CAS
No
Molecular Formula
C6H2ClF3N2O2
Molecular Weight
226.540000
Exact Mass
225.975690
SMILES
C1=CC(=NC(=C1[N+](=O)[O-])Cl)C(F)(F)F
InChI
InChI=1S/C6H2ClF3N2O2/c7-5-3(12(13)14)1-2-4(11-5)6(8,9)10/h1-2H
InChIKey
RBLRRZSRLXGELK-UHFFFAOYSA-N
Synonyms
2-chloro-3-nitro-6-(trifluoromethyl)pyridine 2-Chloro-3-nitro-6-trifluoromethyl pyridine MFCD09864674 Pyridine,2-chloro-3-nitro-6-(trifluoromethyl)- 2-Chloro-3-nitro-6-trifluoromethylpyridine

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.9
TPSA
56.03

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.6
Consensus LogP
2.54
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-2.21

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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