3-benzylazetidine

• ChemBase ID: 253463
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: N1CC(Cc2ccccc2)C1
• Canonical SMILES: N1CC(C1)Cc1ccccc1
• InChI: InChI=1S/C10H13N/c1-2-4-9(5-3-1)6-10-7-11-8-10/h1-5,10-11H,6-8H2
• InChIKey: AKUVRZKNLXYTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylazetidine
• IUPAC Traditional name: 3-benzylazetidine
• Synonyms: 3-benzylazetidine

Database IDs

• CAS Number: 90874-34-3
• MDL Number: MFCD09040525
• PubChem SID: 164309373
• PubChem CID: 16227838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4787946
• LogD (pH = 7.4): -1.0349126
• Log P: 1.7532525
• Molar Refractivity: 46.7022 cm^3
• Polarizability: 18.465958 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%