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CAS 1072022-41-3 5-bromo-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide molecular structure lightbox
CAS RN: 1072022-41-3

5-bromo-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide

  • Product code: SSC-008682
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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 1072022-41-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1072022-41-3 / 5-bromo-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

5-Bromo-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide | MFCD32196917 | 5-bromo-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

Standard CAS: 1072022-41-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1072022-41-3
Multi CAS
Yes
Molecular Formula
C7H4BrF3N2O2
Molecular Weight
285.020000
Exact Mass
283.940820
SMILES
C1=C(C(=O)NC(=C1Br)C(F)(F)F)C(=O)N
InChI
InChI=1S/C7H4BrF3N2O2/c8-3-1-2(5(12)14)6(15)13-4(3)7(9,10)11/h1H,(H2,12,14)(H,13,15)
InChIKey
KZQVNISBADEAJZ-UHFFFAOYSA-N
Synonyms
5-Bromo-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide MFCD32196917 5-bromo-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide SCHEMBL22867360 SY263303

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.28
TPSA
75.95

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
1.1
Consensus LogP
1.16
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

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

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