2-[5-(4-fluorophenyl)pyrimidin-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 815539
• Molecular Formular: C12H13ClFN3
• Molecular Mass: 253.7031232
• Monoisotopic Mass: 253.07820333
• SMILES: Cl.C(Cc1ncc(cn1)c1ccc(cc1)F)N
• Canonical SMILES: NCCc1ncc(cn1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C12H12FN3.ClH/c13-11-3-1-9(2-4-11)10-7-15-12(5-6-14)16-8-10;/h1-4,7-8H,5-6,14H2;1H
• InChIKey: XQDIRNNBLNMJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)pyrimidin-2-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[5-(4-fluorophenyl)pyrimidin-2-yl]ethanamine hydrochloride
• Synonyms: 2-(5-(4-fluorophenyl)pyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196154-51-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4942644
• LogD (pH = 7.4): -0.35253516
• Log P: 1.639935
• Molar Refractivity: 60.7584 cm^3
• Polarizability: 24.270336 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%