2-(azetidin-3-yl)ethan-1-ol

• ChemBase ID: 247271
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: N1CC(C1)CCO
• Canonical SMILES: OCCC1CNC1
• InChI: InChI=1S/C5H11NO/c7-2-1-5-3-6-4-5/h5-7H,1-4H2
• InChIKey: KJMWIZGSBHAUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(azetidin-3-yl)ethanol
• Synonyms: 2-(azetidin-3-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD20528807
• PubChem SID: 164303181
• PubChem CID: 19888391

CALCULATED PROPERTIES

• Acid pKa: 15.961211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0487456
• LogD (pH = 7.4): -3.5904913
• Log P: -0.81723005
• Molar Refractivity: 28.5359 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.122

Product Information

• Purity: 95%