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

• ChemBase ID: 156933
• 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-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: flunixin
• Synonyms: 2-[2-Methyl-3-(trifluoromethyl)phenylamino]nicotinic acid; Flunixin; 2-[2-甲基-3-(三氟甲基)苯氨基]烟酸; 氟尼克辛

Database IDs

• CAS Number: 38677-85-9
• MDL Number: MFCD00072033
• PubChem SID: 162251070
• PubChem CID: 38081

CALCULATED PROPERTIES

• Acid pKa: 1.8828834
• 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: 25.446682 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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): C14H11F3N2O2

DETAILS

Sigma Aldrich - 33586

Legal Information
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