5-bromo-1-[(tert-butoxy)carbonyl]-1H-indole-3-carboxylic acid

• ChemBase ID: 101789
• Molecular Formular: C14H14BrNO4
• Molecular Mass: 340.16926
• Monoisotopic Mass: 339.01061993
• SMILES: c1(c2c(n(c1)C(=O)OC(C)(C)C)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cn2C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C14H14BrNO4/c1-14(2,3)20-13(19)16-7-10(12(17)18)9-6-8(15)4-5-11(9)16/h4-7H,1-3H3,(H,17,18)
• InChIKey: SDBPXEWQHQFBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[(tert-butoxy)carbonyl]-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-(tert-butoxycarbonyl)indole-3-carboxylic acid
• Synonyms: 5-bromo-1H-t-butoxycarbonyl-indole-3-carboxylic acid

Database IDs

• CAS Number: 852180-98-4
• MDL Number: MFCD06658992
• PubChem SID: 162089191
• PubChem CID: 7172297

CALCULATED PROPERTIES

• Acid pKa: 3.4833605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4837373
• LogD (pH = 7.4): 0.111115
• Log P: 3.4914033
• Molar Refractivity: 76.723 cm^3
• Polarizability: 30.644062 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%