potassium {1-[(tert-butoxy)carbonyl]-1H-indol-5-yl}trifluoroboranuide

• ChemBase ID: 144257
• Molecular Formular: C13H14BF3KNO2
• Molecular Mass: 323.1602696
• Monoisotopic Mass: 323.07067543
• SMILES: [B-](c1ccc2c(c1)ccn2C(=O)OC(C)(C)C)(F)(F)F.[K+]
• Canonical SMILES: O=C(n1ccc2c1ccc(c2)[B-](F)(F)F)OC(C)(C)C.[K+]
• InChI: InChI=1S/C13H14BF3NO2.K/c1-13(2,3)20-12(19)18-7-6-9-8-10(14(15,16)17)4-5-11(9)18;/h4-8H,1-3H3;/q-1;+1
• InChIKey: WQXAJDXDSOGMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium {1-[(tert-butoxy)carbonyl]-1H-indol-5-yl}trifluoroboranuide
• IUPAC Traditional name: potassium [1-(tert-butoxycarbonyl)indol-5-yl]trifluoroboranuide
• Synonyms: Potassium 1-Boc-1H-indole-5-trifluoroborate

Database IDs

• CAS Number: 1050440-92-0
• MDL Number: MFCD18910713
• PubChem SID: 162238473
• PubChem CID: 71311060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2157
• LogD (pH = 7.4): 3.2157
• Log P: 3.2157
• Molar Refractivity: 65.7642 cm^3
• Polarizability: 26.950378 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-195 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-22-38
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H332

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H14BF3KNO2

DETAILS

Sigma Aldrich - 738484

Packaging
1 g in glass bottle
500 mg in glass bottle