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

• ChemBase ID: 293339
• Molecular Formular: C13H16BrNO2
• Molecular Mass: 298.17564
• Monoisotopic Mass: 297.03644076
• SMILES: O=C(N1CCc2c1cccc2Br)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c1cccc2Br)OC(C)(C)C
• InChI: InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1-3H3
• InChIKey: DUZIJTYKDFFQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromo-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-bromo-2,3-dihydroindole-1-carboxylate
• Synonyms: tert-Butyl 4-bromoindoline-1-carboxylate

Database IDs

• CAS Number: 885272-46-8
• MDL Number: MFCD08059277
• PubChem SID: 180678870
• PubChem CID: 51650745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.556914
• LogD (pH = 7.4): 3.556914
• Log P: 3.556914
• Molar Refractivity: 70.3985 cm^3
• Polarizability: 27.171072 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%