tert-butyl 5-bromo-3-(hydroxymethyl)-1H-indole-1-carboxylate

• ChemBase ID: 66323
• Molecular Formular: C14H16BrNO3
• Molecular Mass: 326.18574
• Monoisotopic Mass: 325.03135538
• SMILES: n1(cc(c2cc(ccc12)Br)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1cc(Br)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-9(8-17)11-6-10(15)4-5-12(11)16/h4-7,17H,8H2,1-3H3
• InChIKey: LPXSZZFLLCBIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-3-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-3-(hydroxymethyl)indole-1-carboxylate
• Synonyms: 1-Boc-5-Bromo-3-hydroxymethylindole; 5-Bromo-3-hydroxymethylindole-1-carboxylic acid tert-butyl ester; 5-Bromo-3-(hydroxymethyl)indole, N-BOC protected 98%

Database IDs

• CAS Number: 905710-14-7
• MDL Number: MFCD05864710
• PubChem SID: 162032061
• PubChem CID: 40428532

CALCULATED PROPERTIES

• Acid pKa: 14.92906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0664706
• LogD (pH = 7.4): 3.0664706
• Log P: 3.0664706
• Molar Refractivity: 76.2827 cm^3
• Polarizability: 30.68513 Å^3
• Polar Surface Area: 51.46 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+%