2-[(5-chloro-3-fluoropyridin-2-yl)amino]ethan-1-ol

• ChemBase ID: 290604
• Molecular Formular: C7H8ClFN2O
• Molecular Mass: 190.6026232
• Monoisotopic Mass: 190.03091879
• SMILES: Fc1cc(Cl)cnc1NCCO
• Canonical SMILES: OCCNc1ncc(cc1F)Cl
• InChI: InChI=1S/C7H8ClFN2O/c8-5-3-6(9)7(11-4-5)10-1-2-12/h3-4,12H,1-2H2,(H,10,11)
• InChIKey: VEFGPFBKFFVDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-3-fluoropyridin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(5-chloro-3-fluoropyridin-2-yl)amino]ethanol
• Synonyms: 2-((5-Chloro-3-fluoropyridin-2-yl)amino)ethanol

Database IDs

• CAS Number: 1280786-67-5
• PubChem SID: 180676135
• PubChem CID: 53217422

CALCULATED PROPERTIES

• Acid pKa: 15.5128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8792214
• LogD (pH = 7.4): 0.87945074
• Log P: 0.87945366
• Molar Refractivity: 45.7219 cm^3
• Polarizability: 16.577183 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%