benzyl 3-bromoazetidine-1-carboxylate

• ChemBase ID: 70506
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: N1(CC(C1)Br)C(=O)OCc1ccccc1
• Canonical SMILES: BrC1CN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C11H12BrNO2/c12-10-6-13(7-10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: SUBBMOROFINEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-bromoazetidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-bromoazetidine-1-carboxylate
• Synonyms: Benzyl 3-bromoazetidine-1-carboxylate

Database IDs

• CAS Number: 939759-25-8
• MDL Number: MFCD09026509
• PubChem SID: 162036221
• PubChem CID: 16244497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4990554
• LogD (pH = 7.4): 2.4990554
• Log P: 2.4990554
• Molar Refractivity: 60.5235 cm^3
• Polarizability: 23.45934 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%