tert-butyl 3-bromo-7-nitro-1H-indole-1-carboxylate

• ChemBase ID: 66387
• Molecular Formular: C13H13BrN2O4
• Molecular Mass: 341.15732
• Monoisotopic Mass: 340.00586891
• SMILES: n1(cc(c2cccc(c12)[N+](=O)[O-])Br)C(=O)OC(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cccc2c1n(cc2Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H13BrN2O4/c1-13(2,3)20-12(17)15-7-9(14)8-5-4-6-10(11(8)15)16(18)19/h4-7H,1-3H3
• InChIKey: RHYXXCHHJCQANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-7-nitro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-7-nitroindole-1-carboxylate
• Synonyms: 1-Boc-3-Bromo-7-nitroindole; 3-Bromo-7-nitroindole-1-carboxylic acid tert-butyl ester; 3-Bromo-7-nitroindole, N-BOC protected 98%

Database IDs

• CAS Number: 914349-37-4
• MDL Number: MFCD05864785
• PubChem SID: 162032125
• PubChem CID: 40428564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7738044
• LogD (pH = 7.4): 3.7738044
• Log P: 3.7738044
• Molar Refractivity: 75.7873 cm^3
• Polarizability: 30.220789 Å^3
• Polar Surface Area: 74.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%