2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid

• ChemBase ID: 122773
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)5-1-2-6(13)12(3-5)4-7(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: PZNZKQDJXMHRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid
• IUPAC Traditional name: [2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetic acid
• Synonyms: [2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetic acid; (2-Oxo-5-trifluoromethyl-2H-pyridin-1-yl)-acetic acid; 2-(2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)acetic acid

Database IDs

• CAS Number: 308294-33-9
• MDL Number: MFCD02073538
• PubChem SID: 162217126
• PubChem CID: 702585

CALCULATED PROPERTIES

• Acid pKa: 3.4769704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6874943
• LogD (pH = 7.4): -3.0558264
• Log P: 0.32630965
• Molar Refractivity: 44.2411 cm^3
• Polarizability: 15.740814 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%