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CAS 133391-63-6 3-Nitro-2-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 133391-63-6

3-Nitro-2-(trifluoromethyl)pyridine

  • Product code: SSC-040082
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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 133391-63-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

133391-63-6 / 3-nitro-2-(trifluoromethyl)pyridine

Standard CAS: 133391-63-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133391-63-6
Multi CAS
No
Molecular Formula
C6H3F3N2O2
Molecular Weight
192.100000
Exact Mass
192.014662
SMILES
C1=CC(=C(N=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C6H3F3N2O2/c7-6(8,9)5-4(11(12)13)2-1-3-10-5/h1-3H
InChIKey
ZVSULEMXEYSULW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
35.89
TPSA
56.03

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.6
Consensus LogP
1.79
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.47

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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