1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethan-1-ol

• ChemBase ID: 126266
• Molecular Formular: C9H15BrN2O2
• Molecular Mass: 263.1316
• Monoisotopic Mass: 262.03168973
• SMILES: CC(C)(C)NCC(O)c1cc(Br)no1
• Canonical SMILES: OC(c1onc(c1)Br)CNC(C)(C)C
• InChI: InChI=1S/C9H15BrN2O2/c1-9(2,3)11-5-6(13)7-4-8(10)12-14-7/h4,6,11,13H,5H2,1-3H3
• InChIKey: JBRBWHCVRGURBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-1,2-oxazol-5-yl)-2-(tert-butylamino)ethan-1-ol
• IUPAC Traditional name: broxaterol
• Synonyms: Broxaterol

Database IDs

• CAS Number: 76596-57-1
• PubChem SID: 162220605
• PubChem CID: 71149
• Chemspider ID: 64294
• MeSH Name: Broxaterol
• Wikipedia Title: Broxaterol

CALCULATED PROPERTIES

• Acid pKa: 12.691561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8475481
• LogD (pH = 7.4): -0.4153856
• Log P: 1.2140405
• Molar Refractivity: 58.8586 cm^3
• Polarizability: 22.48189 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true