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

• ChemBase ID: 298168
• Molecular Formular: C14H18BNO5
• Molecular Mass: 291.10742
• Monoisotopic Mass: 291.12780308
• SMILES: B(c1cc2ccc(cc2n1C(=O)OC(C)(C)C)CO)(O)O
• Canonical SMILES: OCc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
• InChI: InChI=1S/C14H18BNO5/c1-14(2,3)21-13(18)16-11-6-9(8-17)4-5-10(11)7-12(16)15(19)20/h4-7,17,19-20H,8H2,1-3H3
• InChIKey: DMLBKQFJAKJKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-6-(hydroxymethyl)-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-6-(hydroxymethyl)indol-2-ylboronic acid
• Synonyms: 1-tert-Butoxycarbonyl-6-methoxyindole-2-boronic acid; 1-Boc-6-methoxyindole-2-boronic acid; 1-Boc-6-甲氧基吲哚-2-硼酸

Database IDs

• CAS Number: 850568-65-9
• MDL Number: MFCD06659830
• PubChem SID: 180683699
• PubChem CID: 73995366

CALCULATED PROPERTIES

• Acid pKa: 8.204545
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.832348
• LogD (pH = 7.4): 1.7702417
• Log P: 1.8332
• Molar Refractivity: 72.4587 cm^3
• Polarizability: 31.155638 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 98%