2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid

• ChemBase ID: 243200
• Molecular Formular: C8H5ClF3NO3
• Molecular Mass: 255.5784096
• Monoisotopic Mass: 254.99100537
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1cc(cc(c1=O)Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO3/c9-5-1-4(8(10,11)12)2-13(7(5)16)3-6(14)15/h1-2H,3H2,(H,14,15)
• InChIKey: DMFPEEFRMXLMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetic acid
• IUPAC Traditional name: [3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetic acid
• Synonyms: [3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetic acid; [3-chloro-2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetic acid

Database IDs

• CAS Number: 851208-01-0
• MDL Number: MFCD06375941
• PubChem SID: 164299110
• PubChem CID: 2463145

CALCULATED PROPERTIES

• Acid pKa: 3.1899598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2996234
• LogD (pH = 7.4): -2.460097
• Log P: 0.9870953
• Molar Refractivity: 49.0324 cm^3
• Polarizability: 17.734154 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%