1-benzylazetidin-3-ol

• ChemBase ID: 63228
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1(Cc2ccccc2)CC(O)C1
• Canonical SMILES: OC1CN(C1)Cc1ccccc1
• InChI: InChI=1S/C10H13NO/c12-10-7-11(8-10)6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
• InChIKey: JOXQHYFVXZZGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylazetidin-3-ol
• IUPAC Traditional name: 1-benzylazetidin-3-ol
• Synonyms: 1-Benzylazetidin-3-ol; 1-Benzyl-3-hydroxyazetidine; 1-Benzyl-3-azetidinol

Database IDs

• CAS Number: 54881-13-9
• MDL Number: MFCD00963607
• PubChem SID: 162028967
• PubChem CID: 3801345

CALCULATED PROPERTIES

• Acid pKa: 14.792514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42483303
• LogD (pH = 7.4): 0.95866877
• Log P: 1.1127827
• Molar Refractivity: 48.5942 cm^3
• Polarizability: 19.117723 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.629

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%