1-(5-fluoropyridin-3-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 247683
• Molecular Formular: C7H11Cl2FN2
• Molecular Mass: 213.0800432
• Monoisotopic Mass: 212.02833194
• SMILES: c1(cc(F)cnc1)C(N)C.Cl.Cl
• Canonical SMILES: CC(c1cncc(c1)F)N.Cl.Cl
• InChI: InChI=1S/C7H9FN2.2ClH/c1-5(9)6-2-7(8)4-10-3-6;;/h2-5H,9H2,1H3;2*1H
• InChIKey: MRUXZTBZBWCGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyridin-3-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(5-fluoropyridin-3-yl)ethanamine dihydrochloride
• Synonyms: 1-(5-fluoropyridin-3-yl)ethan-1-amine dihydrochloride

Database IDs

• PubChem SID: 164303593
• PubChem CID: 71758281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5134342
• LogD (pH = 7.4): -1.3714701
• Log P: 0.44061878
• Molar Refractivity: 37.0097 cm^3
• Polarizability: 14.298805 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.133

Product Information

• Purity: 95%