tert-butyl 7-bromo-2-azabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 63169
• Molecular Formular: C11H18BrNO2
• Molecular Mass: 276.17012
• Monoisotopic Mass: 275.05209082
• SMILES: C1C2C(C(C1)N(C2)C(=O)OC(C)(C)C)Br
• Canonical SMILES: BrC1C2CCC1N(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-7-4-5-8(13)9(7)12/h7-9H,4-6H2,1-3H3
• InChIKey: QGSRTTBTCLSPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-bromo-2-azabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-bromo-2-azabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: tert-Butyl 7-bromo-3-azabicyclo[2.2.1]heptane-3-carboxylate

Database IDs

• CAS Number: 1221818-32-1
• MDL Number: MFCD19443920
• PubChem SID: 162028908
• PubChem CID: 49759182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.398628
• LogD (pH = 7.4): 2.398628
• Log P: 2.398628
• Molar Refractivity: 61.5379 cm^3
• Polarizability: 24.225178 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%