{1-[(tert-butoxy)carbonyl]-7-methoxy-1H-indol-2-yl}boronic acid

• ChemBase ID: 87847
• Molecular Formular: C14H18BNO5
• Molecular Mass: 291.10742
• Monoisotopic Mass: 291.12780308
• SMILES: n1(c2c(cccc2OC)cc1B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: COc1cccc2c1n(C(=O)OC(C)(C)C)c(c2)B(O)O
• InChI: InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11(15(18)19)8-9-6-5-7-10(20-4)12(9)16/h5-8,18-19H,1-4H3
• InChIKey: JYRDIGLHLIDRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-7-methoxy-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-7-methoxyindol-2-ylboronic acid
• Synonyms: (1-(tert-Butoxycarbonyl)-7-methoxy-1H-indol-2-yl)boronic acid; 1-(tert-Butoxycarbonyl)-7-methoxy-1H-indole-2-boronic acid; 7-Methoxy-1H-indole-2-boronic acid, N-BOC protected 98%; 1-tert-Butoxycarbonyl-7-methoxyindole-2-boronic acid; 1-Boc-7-methoxyindole-2-boronic acid; 1-Boc-7-甲氧基吲哚-2-硼酸

Database IDs

• CAS Number: 913835-81-1
• MDL Number: MFCD08689542
• PubChem SID: 162074887
• PubChem CID: 44119382

CALCULATED PROPERTIES

• Acid pKa: 8.323675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4151523
• LogD (pH = 7.4): 2.3671377
• Log P: 2.4158
• Molar Refractivity: 72.106 cm^3
• Polarizability: 31.222805 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 100-102°C

Safety Information

• Storage Warning: Irritant/Store below -20°C
• 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%