1-(4-phenylpyrimidin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815500
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: Cl.C(C)(N)c1nc(ccn1)c1ccccc1
• Canonical SMILES: CC(c1nccc(n1)c1ccccc1)N.Cl
• InChI: InChI=1S/C12H13N3.ClH/c1-9(13)12-14-8-7-11(15-12)10-5-3-2-4-6-10;/h2-9H,13H2,1H3;1H
• InChIKey: VAYGLPNQCDPIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylpyrimidin-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-phenylpyrimidin-2-yl)ethanamine hydrochloride
• Synonyms: 1-(4-phenylpyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196154-70-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16955869
• LogD (pH = 7.4): 1.5559967
• Log P: 2.2137928
• Molar Refractivity: 59.9645 cm^3
• Polarizability: 24.780252 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%