2-{[3-(trifluoromethyl)(1,2,3,4,5,6-13C6)phenyl]amino}pyridine-3-carboxylic acid

• ChemBase ID: 157630
• Molecular Formular: C13H9F3N2O2
• Molecular Mass: 288.17389863
• Monoisotopic Mass: 288.08174123
• SMILES: c1cc(c(nc1)N[13c]1[13cH][13cH][13cH][13c]([13cH]1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1N[13c]1[13cH][13cH][13cH][13c]([13cH]1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/i1+1,3+1,4+1,7+1,8+1,9+1
• InChIKey: JZFPYUNJRRFVQU-IKCRXMKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)phenyl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)phenyl]amino}pyridine-3-carboxylic acid
• Synonyms: 2-(3-Trifluoromethylphenyl-13C6-amino)nicotinic acid; Niflumic acid-(phenyl-13C6)

Database IDs

• MDL Number: MFCD19704813
• PubChem SID: 162251767
• PubChem CID: 71312562

CALCULATED PROPERTIES

• Acid pKa: 1.8800513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8410227
• LogD (pH = 7.4): 1.4721208
• Log P: 3.1187294
• Molar Refractivity: 65.9307 cm^3
• Polarizability: 23.710608 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C7H9F3N2O2

DETAILS

Sigma Aldrich - 32482

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