2-(4-chloro-6-phenylpyrimidin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 815520
• Molecular Formular: C12H13Cl2N3
• Molecular Mass: 270.15772
• Monoisotopic Mass: 269.04865279
• SMILES: Cl.C(Cc1nc(cc(n1)c1ccccc1)Cl)N
• Canonical SMILES: NCCc1nc(Cl)cc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C12H12ClN3.ClH/c13-11-8-10(9-4-2-1-3-5-9)15-12(16-11)6-7-14;/h1-5,8H,6-7,14H2;1H
• InChIKey: WZZYNIMCEMINIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-6-phenylpyrimidin-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-chloro-6-phenylpyrimidin-2-yl)ethanamine hydrochloride
• Synonyms: 2-(4-chloro-6-phenylpyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196155-43-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3908077
• LogD (pH = 7.4): 0.7764287
• Log P: 2.7376652
• Molar Refractivity: 66.0361 cm^3
• Polarizability: 26.567884 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%