{1-[(tert-butoxy)carbonyl]-7-methyl-1H-indol-2-yl}boronic acid

• ChemBase ID: 810257
• Molecular Formular: C14H18BNO4
• Molecular Mass: 275.10802
• Monoisotopic Mass: 275.13288846
• SMILES: c1(cc2cccc(c2n1C(=O)OC(C)(C)C)C)B(O)O
• Canonical SMILES: OB(c1cc2c(n1C(=O)OC(C)(C)C)c(C)ccc2)O
• InChI: InChI=1S/C14H18BNO4/c1-9-6-5-7-10-8-11(15(18)19)16(12(9)10)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
• InChIKey: XKVDBDOIYHSBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-7-methyl-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-7-methylindol-2-ylboronic acid
• Synonyms: 1H-INDOLE-1-CARBOXYLIC ACID, 2-BORONO-7-METHYL-, 1-(1,1-DIMETHYLETHYL) ESTER

Database IDs

• CAS Number: 1000068-66-5

CALCULATED PROPERTIES

• Acid pKa: 8.28659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1349945
• LogD (pH = 7.4): 3.082952
• Log P: 3.1357
• Molar Refractivity: 70.684 cm^3
• Polarizability: 30.461948 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%