2-{[2-(2H3)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

• ChemBase ID: 156976
• Molecular Formular: C14H11F3N2O2
• Molecular Mass: 296.2445496
• Monoisotopic Mass: 296.07726226
• SMILES: Cc1c(cccc1Nc1c(cccn1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccnc1Nc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
• InChIKey: NOOCSNJCXJYGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(^2H₃)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(^2H₃)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• Synonyms: 2-[2-Methyl-d3-3-(trifluoromethyl)phenylamino]nicotinic acid; Flunixin-d3; 2-[[2-(Methyl-d3)-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic Acid; 2-(2-(Methyl-d3)-3-trifluoromethylanilino)nicotinic Acid; Sch 14714-d3; Flunixin-d3; 2-[2-甲基-d3-3-(三氟甲基)苯氨基]烟酸; 氟尼克辛-d3

Database IDs

• CAS Number: 1015856-60-6
• MDL Number: MFCD08460515
• PubChem SID: 24860864; 162251113
• PubChem CID: 16212207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3553996
• LogD (pH = 7.4): 1.985294
• Log P: 3.6344001
• Molar Refractivity: 70.9719 cm^3
• Polarizability: 25.5156 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.8828834

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 224-226°C
• Mass Shift: M+3

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14H8D3F3N2O2

DETAILS

Sigma Aldrich - 34083

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - F455402

Cyclooxigenase inhibitor. Anti-inflammatory; analgesic; antipyretic.

REFERENCES

• McLellan, R., et al.: Drug Metab. Dispos., 24, 1134 (1996)
• Hannan, P., et al.: Antimicrob. Agents Chemother., 41, 2037 (1996)
• Tasker, S., et al.: J. Microbiol. Methods., 56, 63 (1996)
• Regmi, N., et al.: J. Vet. Pharmacol. Therap., 28, 553 (1996)