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

• ChemBase ID: 89919
• Molecular Formular: C20H22BNO5
• Molecular Mass: 367.20338
• Monoisotopic Mass: 367.15910321
• SMILES: n1(c2c(ccc(c2)OCc2ccccc2)cc1B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc2c(n1C(=O)OC(C)(C)C)cc(cc2)OCc1ccccc1)O
• InChI: InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-17-12-16(26-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)21(24)25/h4-12,24-25H,13H2,1-3H3
• InChIKey: OGONSJPAZMVGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(benzyloxy)-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl]boronic acid
• IUPAC Traditional name: 6-(benzyloxy)-1-(tert-butoxycarbonyl)indol-2-ylboronic acid
• Synonyms: 6-BENZYLOXY-1-BOC-INDOLE-2-BORONIC ACID; 6-Benzyloxy-1H-indole-2-boronic acid, N-BOC protected 98%

Database IDs

• CAS Number: 850568-66-0
• MDL Number: MFCD06659831
• PubChem SID: 162076774
• PubChem CID: 22309458

CALCULATED PROPERTIES

• Acid pKa: 8.219819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1915774
• LogD (pH = 7.4): 4.131472
• Log P: 4.1924
• Molar Refractivity: 96.7186 cm^3
• Polarizability: 40.80639 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-106°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%