{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}boronic acid

• ChemBase ID: 293954
• Molecular Formular: C13H16BNO4
• Molecular Mass: 261.08144
• Monoisotopic Mass: 261.1172384
• SMILES: O=C(n1cc(B(O)O)c2c1cccc2)OC(C)(C)C
• Canonical SMILES: OB(c1cn(c2c1cccc2)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-8-10(14(17)18)9-6-4-5-7-11(9)15/h4-8,17-18H,1-3H3
• InChIKey: UAGJZZDMFOTJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)indol-3-ylboronic acid
• Synonyms: 1-(tert-Butoxycarbonyl)indole-3-boronic acid; 1-Boc-indole-3-boronic acid; (1-(tert-Butoxycarbonyl)-1H-indol-3-yl)boronic acid; 1-(TERT-BUTOXYCARBONYL)INDOLE-3-BORONIC ACID

Database IDs

• CAS Number: 181365-26-4
• PubChem SID: 180679485
• PubChem CID: 5233010

CALCULATED PROPERTIES

• Acid pKa: 8.302163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7251194
• LogD (pH = 7.4): 2.6747992
• Log P: 2.7258
• Molar Refractivity: 66.3895 cm^3
• Polarizability: 28.695822 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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-P501

Product Information

• Purity: 95%; 95+%; 98%