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

• ChemBase ID: 307044
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(nccc1c1ccccc1)CCN
• Canonical SMILES: NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C12H13N3/c13-8-6-12-14-9-7-11(15-12)10-4-2-1-3-5-10/h1-5,7,9H,6,8,13H2
• InChIKey: XGKUBUPOXLTBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-phenylpyrimidin-2-yl)ethanamine
• Synonyms: 2-(4-phenylpyrimidin-2-yl)ethanamine; 2-(4-PHENYL-PYRIMIDIN-2-YL)-ETHYLAMINE

Database IDs

• CAS Number: 886367-92-6
• MDL Number: MFCD07374336

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2515233
• LogD (pH = 7.4): -0.097853154
• Log P: 1.8800774
• Molar Refractivity: 60.17 cm^3
• Polarizability: 24.699894 Å^3
• Polar Surface Area: 51.8 Å^2

PROPERTIES

Product Information

• Purity: 98%