4-[(2-phenylethyl)amino]oxolan-3-ol

• ChemBase ID: 796895
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O1CC(C(C1)NCCc1ccccc1)O
• Canonical SMILES: OC1COCC1NCCc1ccccc1
• InChI: InChI=1S/C12H17NO2/c14-12-9-15-8-11(12)13-7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
• InChIKey: ZGAJKKGINOTABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-phenylethyl)amino]oxolan-3-ol
• IUPAC Traditional name: 4-[(2-phenylethyl)amino]oxolan-3-ol
• Synonyms: 4-(PhenethylaMino)tetrahydrofuran-3-ol

Database IDs

• CAS Number: 1178658-14-4

CALCULATED PROPERTIES

• Acid pKa: 13.751731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0042477
• LogD (pH = 7.4): -0.52874583
• Log P: 1.0311875
• Molar Refractivity: 58.7682 cm^3
• Polarizability: 23.408285 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%