ethyl 2-[(5-fluoropyridin-2-yl)amino]acetate

• ChemBase ID: 277650
• Molecular Formular: C9H11FN2O2
• Molecular Mass: 198.1942432
• Monoisotopic Mass: 198.08045582
• SMILES: n1c(NCC(=O)OCC)ccc(c1)F
• Canonical SMILES: CCOC(=O)CNc1ccc(cn1)F
• InChI: InChI=1S/C9H11FN2O2/c1-2-14-9(13)6-12-8-4-3-7(10)5-11-8/h3-5H,2,6H2,1H3,(H,11,12)
• InChIKey: BLRPJCSCDVNVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-fluoropyridin-2-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(5-fluoropyridin-2-yl)amino]acetate
• Synonyms: ethyl 2-[(5-fluoropyridin-2-yl)amino]acetate

Database IDs

• MDL Number: MFCD14621372
• PubChem SID: 164333560
• PubChem CID: 54594700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9461849
• LogD (pH = 7.4): 0.94619614
• Log P: 0.9461963
• Molar Refractivity: 50.2271 cm^3
• Polarizability: 18.454151 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%