tert-butyl 5-bromo-2,3-dihydro-1H-isoindole-2-carboxylate

• ChemBase ID: 68648
• Molecular Formular: C13H16BrNO2
• Molecular Mass: 298.17564
• Monoisotopic Mass: 297.03644076
• SMILES: C1N(Cc2cc(ccc12)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8H2,1-3H3
• InChIKey: GOKHEUCWNVPUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-2,3-dihydro-1H-isoindole-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-1,3-dihydroisoindole-2-carboxylate
• Synonyms: tert-Butyl 5-bromoisoindoline-2-carboxylate

Database IDs

• CAS Number: 201940-08-1
• MDL Number: MFCD09953049
• PubChem SID: 162034378
• PubChem CID: 16102683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3347676
• LogD (pH = 7.4): 3.3347676
• Log P: 3.3347676
• Molar Refractivity: 70.4785 cm^3
• Polarizability: 27.178967 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+%