2-(4-phenoxypyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 803853
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: C(Cc1nc(ccn1)Oc1ccccc1)N
• Canonical SMILES: NCCc1nccc(n1)Oc1ccccc1
• InChI: InChI=1S/C12H13N3O/c13-8-6-11-14-9-7-12(15-11)16-10-4-2-1-3-5-10/h1-5,7,9H,6,8,13H2
• InChIKey: YPBJIMKTIBOSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenoxypyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-phenoxypyrimidin-2-yl)ethanamine
• Synonyms: 2-(4-PHENOXYPYRIMIDIN-2-YL)ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2105811
• LogD (pH = 7.4): -0.04296864
• Log P: 1.9178768
• Molar Refractivity: 61.9601 cm^3
• Polarizability: 24.00103 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%