[5-bromo-1-(butoxycarbonyl)-1H-indol-2-yl]boronic acid

• ChemBase ID: 812623
• Molecular Formular: C13H15BBrNO4
• Molecular Mass: 339.9775
• Monoisotopic Mass: 339.02775037
• SMILES: B(O)(O)c1cc2cc(ccc2n1C(=O)OCCCC)Br
• Canonical SMILES: CCCCOC(=O)n1c(cc2c1ccc(c2)Br)B(O)O
• InChI: InChI=1S/C13H15BBrNO4/c1-2-3-6-20-13(17)16-11-5-4-10(15)7-9(11)8-12(16)14(18)19/h4-5,7-8,18-19H,2-3,6H2,1H3
• InChIKey: NJFDCPRRDIHEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-bromo-1-(butoxycarbonyl)-1H-indol-2-yl]boronic acid
• IUPAC Traditional name: 5-bromo-1-(butoxycarbonyl)indol-2-ylboronic acid
• Synonyms: 5-BROMO-N-(BUTOXYCARBONYL)INDOLE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.203515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.833046
• LogD (pH = 7.4): 3.7708025
• Log P: 3.8339
• Molar Refractivity: 73.3336 cm^3
• Polarizability: 31.467379 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%