(1-benzylazetidin-2-yl)methanol

• ChemBase ID: 64043
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1N(Cc2ccccc2)C(CO)C1
• Canonical SMILES: OCC1CCN1Cc1ccccc1
• InChI: InChI=1S/C11H15NO/c13-9-11-6-7-12(11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
• InChIKey: RPRDXAKZYYOKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylazetidin-2-yl)methanol
• IUPAC Traditional name: (1-benzylazetidin-2-yl)methanol
• Synonyms: (1-Benzylazetidin-2-yl)methanol

Database IDs

• CAS Number: 31247-34-4
• MDL Number: MFCD11845667
• PubChem SID: 162029782
• PubChem CID: 21821525

CALCULATED PROPERTIES

• Acid pKa: 15.109798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6970401
• LogD (pH = 7.4): 0.055348985
• Log P: 1.1727425
• Molar Refractivity: 53.4596 cm^3
• Polarizability: 20.963243 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%