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

• ChemBase ID: 66386
• Molecular Formular: C13H14BrNO2
• Molecular Mass: 296.15976
• Monoisotopic Mass: 295.02079069
• SMILES: n1(cc(c2ccccc12)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15/h4-8H,1-3H3
• InChIKey: DMNYMGSBBRRGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143259-56-7
• MDL Number: MFCD05864772
• PubChem SID: 162032124
• PubChem CID: 20097636

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: 28.201977 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: 95+%; 98%