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

• ChemBase ID: 63318
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1(C)CC(C(O)C)C1
• Canonical SMILES: CN1CC(C1)C(O)C
• InChI: InChI=1S/C6H13NO/c1-5(8)6-3-7(2)4-6/h5-6,8H,3-4H2,1-2H3
• InChIKey: MCGGNCUHFFNTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1313738-61-2
• MDL Number: MFCD18432766
• PubChem SID: 162029057
• PubChem CID: 66521738

CALCULATED PROPERTIES

• Acid pKa: 15.189575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0357513
• LogD (pH = 7.4): -1.2769322
• Log P: -0.20109662
• Molar Refractivity: 33.2876 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%