methyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}acetate

• ChemBase ID: 54215
• Molecular Formular: C9H8ClF3N2O2
• Molecular Mass: 268.6202296
• Monoisotopic Mass: 268.02263985
• SMILES: c1(cnc(c(c1)Cl)NCC(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2O2/c1-17-7(16)4-15-8-6(10)2-5(3-14-8)9(11,12)13/h2-3H,4H2,1H3,(H,14,15)
• InChIKey: NQMYHDYZXIZWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}acetate
• IUPAC Traditional name: methyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}acetate
• Synonyms: Methyl (3-chloro-5-(trifluoromethyl)pyridin-2-ylamino)acetate

Database IDs

• MDL Number: MFCD09864948
• PubChem SID: 162058978
• PubChem CID: 28875855

CALCULATED PROPERTIES

• Acid pKa: 19.663603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9285707
• LogD (pH = 7.4): 1.9285794
• Log P: 1.9285796
• Molar Refractivity: 56.0406 cm^3
• Polarizability: 20.26281 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%