(4S)-2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 293901
• Molecular Formular: C13H16BrNO
• Molecular Mass: 282.17624
• Monoisotopic Mass: 281.04152614
• SMILES: CC([C@@H]1N=C(c2ccccc2Br)OC1)(C)C
• Canonical SMILES: Brc1ccccc1C1=N[C@H](CO1)C(C)(C)C
• InChI: InChI=1S/C13H16BrNO/c1-13(2,3)11-8-16-12(15-11)9-6-4-5-7-10(9)14/h4-7,11H,8H2,1-3H3/t11-/m1/s1
• InChIKey: NJQJYOLYDOCZGX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: (4S)-2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
• Synonyms: (S)-2-(2-Bromophenyl)-4-(tert-butyl)-4,5-dihydrooxazole

Database IDs

• CAS Number: 154701-60-7
• PubChem SID: 180679432
• PubChem CID: 10880531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2585254
• LogD (pH = 7.4): 4.2592826
• Log P: 4.2592926
• Molar Refractivity: 68.7723 cm^3
• Polarizability: 26.62395 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%