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

• ChemBase ID: 87660
• Molecular Formular: C14H15BN2O4
• Molecular Mass: 286.0909
• Monoisotopic Mass: 286.11248737
• SMILES: n1(c2cc(ccc2cc1B(O)O)C#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
• InChI: InChI=1S/C14H15BN2O4/c1-14(2,3)21-13(18)17-11-6-9(8-16)4-5-10(11)7-12(17)15(19)20/h4-7,19-20H,1-3H3
• InChIKey: CZEBTZMIQZVUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-6-cyano-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-6-cyanoindol-2-ylboronic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-6-cyano-1H-indole-2-boronic acid; 6-Cyano-1H-indole-2-boronic acid, N-BOC protected 96%; (1-(tert-Butoxycarbonyl)-6-cyano-1H-indol-2-yl)boronic acid; 1-tert-Butoxycarbonyl-6-cyanoindole-2-boronic acid; 1-Boc-6-cyanoindole-2-boronic acid; 1-Boc-6-氰基吲哚-2-硼酸

Database IDs

• CAS Number: 913835-67-3
• MDL Number: MFCD08436056
• PubChem SID: 162074700
• PubChem CID: 44119347

CALCULATED PROPERTIES

• Acid pKa: 8.197325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4826338
• LogD (pH = 7.4): 2.41956
• Log P: 2.4835
• Molar Refractivity: 71.3644 cm^3
• Polarizability: 30.531866 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-221°C; 219-221°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%