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

• ChemBase ID: 64068
• Molecular Formular: C20H22BNO5
• Molecular Mass: 367.20338
• Monoisotopic Mass: 367.15910321
• SMILES: n1(c(cc2c1cccc2OCc1ccccc1)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc2c(n1C(=O)OC(C)(C)C)cccc2OCc1ccccc1)O
• InChI: InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-16-10-7-11-17(15(16)12-18(22)21(24)25)26-13-14-8-5-4-6-9-14/h4-12,24-25H,13H2,1-3H3
• InChIKey: YXJBIADEQVCONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-1-(tert-butoxycarbonyl)indol-2-ylboronic acid
• Synonyms: 4-Benzyloxy-1-tert-butoxycarbonylindole-2-boronic acid; 4-Benzyloxyindole-2-boronic acid, N-BOC protected 98%; 4-Benzyloxy-1-tert-butoxycarbonylindole-2-boronic acid; 4-Benzyloxy-1-Boc-indole-2-boronic acid; 4-苄氧基-1-Boc-吲哚-2-硼酸

Database IDs

• CAS Number: 850568-52-4
• MDL Number: MFCD04973739
• PubChem SID: 162029807
• PubChem CID: 2763172

CALCULATED PROPERTIES

• Acid pKa: 8.303708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.191722
• LogD (pH = 7.4): 4.1415763
• Log P: 4.1924
• Molar Refractivity: 96.7186 cm^3
• Polarizability: 40.81072 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C; 102-104°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%