2-amino-2-(oxan-4-yl)ethan-1-ol

• ChemBase ID: 812228
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(C1CCOCC1)N)O
• Canonical SMILES: OCC(C1CCOCC1)N
• InChI: InChI=1S/C7H15NO2/c8-7(5-9)6-1-3-10-4-2-6/h6-7,9H,1-5,8H2
• InChIKey: XOJUNYXOESDYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(oxan-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-2-(oxan-4-yl)ethanol
• Synonyms: 2-AMINO-2-(TETRAHYDRO-PYRAN-4-YL)-ETHANOL

CALCULATED PROPERTIES

• Acid pKa: 15.11864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8479636
• LogD (pH = 7.4): -3.2070937
• Log P: -0.83400697
• Molar Refractivity: 39.1748 cm^3
• Polarizability: 15.740703 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%