tert-butyl 4-bromo-1H-indole-1-carboxylate

• ChemBase ID: 53091
• Molecular Formular: C13H14BrNO2
• Molecular Mass: 296.15976
• Monoisotopic Mass: 295.02079069
• SMILES: c1ccc(c2c1n(cc2)C(=O)OC(C)(C)C)Br
• Canonical SMILES: Brc1cccc2c1ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-8H,1-3H3
• InChIKey: ZGBNKNOAADXGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromo-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-bromoindole-1-carboxylate
• Synonyms: tert-Butyl 4-bromo-1H-indole-1-carboxylate; 1-Boc-4-Bromoindole; 4-Bromoindole-1-carboxylic acid tert-butyl ester; 4-Bromoindole, N-BOC protected 95%

Database IDs

• CAS Number: 676448-17-2
• MDL Number: MFCD04117874
• PubChem SID: 162057854
• PubChem CID: 40425427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8338203
• LogD (pH = 7.4): 3.8338203
• Log P: 3.8338203
• Molar Refractivity: 69.4668 cm^3
• Polarizability: 28.197794 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%