tert-butyl 3-(bromomethyl)azetidine-1-carboxylate

• ChemBase ID: 54960
• Molecular Formular: C9H16BrNO2
• Molecular Mass: 250.13284
• Monoisotopic Mass: 249.03644076
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)CBr
• Canonical SMILES: BrCC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3
• InChIKey: PUKCUGDJEPVLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(bromomethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(bromomethyl)azetidine-1-carboxylate
• Synonyms: 1-Boc-3-(bromomethyl)azetidine

Database IDs

• CAS Number: 253176-93-1
• MDL Number: MFCD16556174
• PubChem SID: 162059723
• PubChem CID: 53350331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8225605
• LogD (pH = 7.4): 1.8225605
• Log P: 1.8225605
• Molar Refractivity: 54.6037 cm^3
• Polarizability: 21.301102 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%