2-(2-phenylpyrimidin-5-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815511
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: Cl.C(Cc1cnc(nc1)c1ccccc1)N
• Canonical SMILES: NCCc1cnc(nc1)c1ccccc1.Cl
• InChI: InChI=1S/C12H13N3.ClH/c13-7-6-10-8-14-12(15-9-10)11-4-2-1-3-5-11;/h1-5,8-9H,6-7,13H2;1H
• InChIKey: YMTUGPIHIJTNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylpyrimidin-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-phenylpyrimidin-5-yl)ethanamine hydrochloride
• Synonyms: 2-(2-phenylpyrimidin-5-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196151-26-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3602803
• LogD (pH = 7.4): -0.3982137
• Log P: 1.8044862
• Molar Refractivity: 71.3618 cm^3
• Polarizability: 23.989029 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%