ethyl 1-benzylazetidine-2-carboxylate

• ChemBase ID: 64042
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(Cc2ccccc2)CCC1C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN1Cc1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-2-16-13(15)12-8-9-14(12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
• InChIKey: MDWJXMWPDZPGEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzylazetidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-benzylazetidine-2-carboxylate
• Synonyms: Ethyl 1-benzylazetidine-2-carboxylate

Database IDs

• CAS Number: 54773-11-4
• MDL Number: MFCD17215354
• PubChem SID: 162029781
• PubChem CID: 11074886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1342043
• LogD (pH = 7.4): 1.9626634
• Log P: 1.995719
• Molar Refractivity: 62.8447 cm^3
• Polarizability: 24.778334 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%