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CAS 116548-07-3 2-Hydroxy-4-methyl-6-(trifluoromethyl)nicotinamide molecular structure lightbox
CAS RN: 116548-07-3

2-Hydroxy-4-methyl-6-(trifluoromethyl)nicotinamide

  • Product code: SSC-016530
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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, 5g
  • 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 116548-07-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

116548-07-3 / 4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

2-HYDROXY-4-METHYL-6-(TRIFLUOROMETHYL)NICOTINAMIDE | 4-METHYL-2-OXO-6-(TRIFLUOROMETHYL)-1H-PYRIDINE-3-CARBOXAMIDE | MFCD16659045

Standard CAS: 116548-07-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116548-07-3
Multi CAS
Yes
Molecular Formula
C8H7F3N2O2
Molecular Weight
220.150000
Exact Mass
220.045962
SMILES
CC1=C(C(=O)NC(=C1)C(F)(F)F)C(=O)N
InChI
InChI=1S/C8H7F3N2O2/c1-3-2-4(8(9,10)11)13-7(15)5(3)6(12)14/h2H,1H3,(H2,12,14)(H,13,15)
InChIKey
ISPYTJOFALZLCQ-UHFFFAOYSA-N
Synonyms
2-HYDROXY-4-METHYL-6-(TRIFLUOROMETHYL)NICOTINAMIDE 4-METHYL-2-OXO-6-(TRIFLUOROMETHYL)-1H-PYRIDINE-3-CARBOXAMIDE MFCD16659045 4-Methyl-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide 3-Pyridinecarboxamide, 1,2-dihydro-4-methyl-2-oxo-6-(trifluoromethyl)-

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.32
TPSA
75.95

LogP / Solubility

WLOGP
0.8
MLOGP
0.71
XLogP3
0.7
Consensus LogP
0.74
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
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)
-3.49

Drug-likeness / Medicinal Chemistry

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

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