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CAS 1156542-28-7 5-chloro-4-(trifluoroMethyl)picolinonitrile molecular structure lightbox
CAS RN: 1156542-28-7

5-chloro-4-(trifluoroMethyl)picolinonitrile

  • Product code: SSC-015418
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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 1156542-28-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1156542-28-7 / 5-chloro-4-(trifluoromethyl)pyridine-2-carbonitrile

5-chloro-4-(trifluoromethyl)pyridine-2-carbonitrile | DTXSID201226063 | 5-Chloro-4-(trifluoromethyl)-2-pyridinecarbonitrile

Standard CAS: 1156542-28-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1156542-28-7
Multi CAS
No
Molecular Formula
C7H2ClF3N2
Molecular Weight
206.550000
Exact Mass
205.985860
SMILES
C1=C(N=CC(=C1C(F)(F)F)Cl)C#N
InChI
InChI=1S/C7H2ClF3N2/c8-6-3-13-4(2-12)1-5(6)7(9,10)11/h1,3H
InChIKey
SPNZMEZMUQOGRF-UHFFFAOYSA-N
Synonyms
5-chloro-4-(trifluoromethyl)pyridine-2-carbonitrile DTXSID201226063 5-Chloro-4-(trifluoromethyl)-2-pyridinecarbonitrile RefChem:534764 DTXCID301657318

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
38.96
TPSA
36.68

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
2.4
Consensus LogP
2.45
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-2.12

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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