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

• ChemBase ID: 246439
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1(CC(C1)CCO)C
• Canonical SMILES: OCCC1CN(C1)C
• InChI: InChI=1S/C6H13NO/c1-7-4-6(5-7)2-3-8/h6,8H,2-5H2,1H3
• InChIKey: XUCLCYHNWRAQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21641987
• PubChem SID: 164302349
• PubChem CID: 60004808

CALCULATED PROPERTIES

• Acid pKa: 15.9611845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.304957
• LogD (pH = 7.4): -1.5527685
• Log P: -0.43418214
• Molar Refractivity: 33.8306 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.676

Product Information

• Purity: 95%