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

• ChemBase ID: 39601
• Molecular Formular: C10H10ClF3N2O2
• Molecular Mass: 282.6468096
• Monoisotopic Mass: 282.03828991
• SMILES: c1(cc(c(nc1)NCC(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)CNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H10ClF3N2O2/c1-2-18-8(17)5-16-9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2,5H2,1H3,(H,15,16)
• InChIKey: OYEGHBUYBPRZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}acetate
• Synonyms: Ethyl 2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}acetate; Ethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]aminoacetate 97%

Database IDs

• CAS Number: 246022-36-6
• MDL Number: MFCD00141296
• PubChem SID: 161002908
• PubChem CID: 2774334

CALCULATED PROPERTIES

• Acid pKa: 19.662842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2853787
• LogD (pH = 7.4): 2.2853875
• Log P: 2.2853875
• Molar Refractivity: 60.7892 cm^3
• Polarizability: 22.04237 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%