{1-[(tert-butoxy)carbonyl]-5-(methoxycarbonyl)-1H-indol-2-yl}boronic acid

• ChemBase ID: 290696
• Molecular Formular: C15H18BNO6
• Molecular Mass: 319.11752
• Monoisotopic Mass: 319.1227177
• SMILES: O=C(c1cc2c(n(C(=O)OC(C)(C)C)c(B(O)O)c2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C15H18BNO6/c1-15(2,3)23-14(19)17-11-6-5-9(13(18)22-4)7-10(11)8-12(17)16(20)21/h5-8,20-21H,1-4H3
• InChIKey: QNUYUUYYBLMZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5-(methoxycarbonyl)-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-(methoxycarbonyl)indol-2-ylboronic acid
• Synonyms: (1-(tert-Butoxycarbonyl)-5-(methoxycarbonyl)-1H-indol-2-yl)boronic acid

Database IDs

• CAS Number: 1217500-60-1
• PubChem SID: 180676227
• PubChem CID: 46738995

CALCULATED PROPERTIES

• Acid pKa: 8.168252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8151739
• LogD (pH = 7.4): 2.7480617
• Log P: 2.8161
• Molar Refractivity: 77.6681 cm^3
• Polarizability: 33.13824 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%