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

• ChemBase ID: 815510
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: Cl.C(Cc1cnc(nc1)Oc1ccccc1)N
• Canonical SMILES: NCCc1cnc(nc1)Oc1ccccc1.Cl
• InChI: InChI=1S/C12H13N3O.ClH/c13-7-6-10-8-14-12(15-9-10)16-11-4-2-1-3-5-11;/h1-5,8-9H,6-7,13H2;1H
• InChIKey: BRHSHBPLZYKYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196152-85-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3574985
• LogD (pH = 7.4): -0.5377437
• Log P: 1.6432383
• Molar Refractivity: 62.1375 cm^3
• Polarizability: 24.005522 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%