benzyl 3-iodoazetidine-1-carboxylate

• ChemBase ID: 63230
• Molecular Formular: C11H12INO2
• Molecular Mass: 317.12295
• Monoisotopic Mass: 316.99127663
• SMILES: C1C(CN1C(=O)OCc1ccccc1)I
• Canonical SMILES: IC1CN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C11H12INO2/c12-10-6-13(7-10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: SNXKRIUJMHHPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-iodoazetidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-iodoazetidine-1-carboxylate
• Synonyms: 1-Azetidinecarboxylic acid, 3-iodo-, phenylmethyl ester; benzyl 3-iodoazetidine-1-carboxylate

Database IDs

• CAS Number: 254454-54-1; 939759-26-9
• MDL Number: MFCD09026510
• PubChem SID: 162028969
• PubChem CID: 16244498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6332505
• LogD (pH = 7.4): 2.6332505
• Log P: 2.6332505
• Molar Refractivity: 65.9536 cm^3
• Polarizability: 25.75114 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%; 96%