{1-[(tert-butoxy)carbonyl]-6-(methoxycarbonyl)-1H-indol-2-yl}boronic acid

• ChemBase ID: 290700
• Molecular Formular: C15H18BNO6
• Molecular Mass: 319.11752
• Monoisotopic Mass: 319.1227177
• SMILES: O=C(c1cc2c(cc1)cc(B(O)O)n2C(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
• InChI: InChI=1S/C15H18BNO6/c1-15(2,3)23-14(19)17-11-7-10(13(18)22-4)6-5-9(11)8-12(17)16(20)21/h5-8,20-21H,1-4H3
• InChIKey: KQMBSTUEOCJFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-6-(methoxycarbonyl)-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-6-(methoxycarbonyl)indol-2-ylboronic acid
• Synonyms: (1-(tert-Butoxycarbonyl)-6-(methoxycarbonyl)-1H-indol-2-yl)boronic acid

Database IDs

• CAS Number: 848357-46-0
• PubChem SID: 180676231
• PubChem CID: 46201470

CALCULATED PROPERTIES

• Acid pKa: 8.171149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.81518
• LogD (pH = 7.4): 2.7484818
• Log P: 2.8161
• Molar Refractivity: 77.6681 cm^3
• Polarizability: 33.140453 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%