tert-butyl 3-iodoazetidine-1-carboxylate

• ChemBase ID: 54953
• Molecular Formular: C8H14INO2
• Molecular Mass: 283.10673
• Monoisotopic Mass: 283.00692669
• SMILES: C1C(CN1C(=O)OC(C)(C)C)I
• Canonical SMILES: IC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14INO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3
• InChIKey: XPDIKRMPZNLBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodoazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodoazetidine-1-carboxylate
• Synonyms: 3-Iodoazetidine, N-BOC protected; 1-Boc-3-Iodoazetidine; tert-Butyl 3-iodoazetidine-1-carboxylate; 1-Boc-3-iodoazetidine; 1-Boc-3-碘氮杂环丁烷

Database IDs

• CAS Number: 254454-54-1
• MDL Number: MFCD09752821
• PubChem SID: 162059716
• PubChem CID: 11000522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9627371
• LogD (pH = 7.4): 1.9627371
• Log P: 1.9627371
• Molar Refractivity: 55.1466 cm^3
• Polarizability: 21.812881 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 96%; 97%