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CAS 117519-07-0 3-Nitro-6-(trifluoroMethyl)pyridin-2(1H)-one molecular structure lightbox
CAS RN: 117519-07-0

3-Nitro-6-(trifluoroMethyl)pyridin-2(1H)-one

  • Product code: SSC-017372
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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: ＞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 117519-07-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

117519-07-0 / 3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one

3-Nitro-6-(trifluoromethyl)pyridin-2(1H)-one | 3-NITRO-6-(TRIFLUOROMETHYL)PYRIDIN-2-OL | 2-Hydroxy-3-nitro-6-(trifluoromethyl)pyridine

Standard CAS: 117519-07-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117519-07-0
Multi CAS
No
Molecular Formula
C6H3F3N2O3
Molecular Weight
208.090000
Exact Mass
208.009576
SMILES
C1=C(C(=O)NC(=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C6H3F3N2O3/c7-6(8,9)4-2-1-3(11(13)14)5(12)10-4/h1-2H,(H,10,12)
InChIKey
CHBZJFQSBBRGKS-UHFFFAOYSA-N
Synonyms
3-Nitro-6-(trifluoromethyl)pyridin-2(1H)-one 3-NITRO-6-(TRIFLUOROMETHYL)PYRIDIN-2-OL 2-Hydroxy-3-nitro-6-(trifluoromethyl)pyridine 3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one MFCD10696218

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.72
TPSA
76

LogP / Solubility

WLOGP
1.3
MLOGP
1.15
XLogP3
1.1
Consensus LogP
1.18
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-3.07

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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