tert-butyl 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-4-carboxylate

• ChemBase ID: 289108
• Molecular Formular: C13H16BrNO3
• Molecular Mass: 314.17504
• Monoisotopic Mass: 313.03135538
• SMILES: O=C(N1c2cc(Br)ccc2OCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCOc2c1cc(Br)cc2)OC(C)(C)C
• InChI: InChI=1S/C13H16BrNO3/c1-13(2,3)18-12(16)15-6-7-17-11-5-4-9(14)8-10(11)15/h4-5,8H,6-7H2,1-3H3
• InChIKey: JOFHRALTEXLLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-4-carboxylate
• IUPAC Traditional name: tert-butyl 6-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• Synonyms: tert-Butyl 6-bromo-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate

Database IDs

• CAS Number: 719310-31-3
• MDL Number: MFCD11865220
• PubChem SID: 180674639
• PubChem CID: 56776935

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1878295
• Log P: 3.1878295
• Molar Refractivity: 71.5831 cm^3
• Polarizability: 27.914381 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1878295

PROPERTIES

Product Information

• Purity: 95+%