8-{1-[(2,2-dimethylpropanoyl)oxy]pyrrolidin-3-yl}-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide

• ChemBase ID: 296139
• Molecular Formular: C13H25BN2O4
• Molecular Mass: 284.1596
• Monoisotopic Mass: 284.19073769
• SMILES: [B-]12([NH+](CCO1)CCO2)C1CCN(C1)OC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)ON1CCC(C1)[B-]12OCC[NH+]2CCO1
• InChI: InChI=1S/C13H25BN2O4/c1-13(2,3)12(17)20-16-5-4-11(10-16)14-15(6-8-18-14)7-9-19-14/h11,15H,4-10H2,1-3H3
• InChIKey: HQYNAWVLGABQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1-[(2,2-dimethylpropanoyl)oxy]pyrrolidin-3-yl}-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide
• IUPAC Traditional name: 8-{1-[(2,2-dimethylpropanoyl)oxy]pyrrolidin-3-yl}-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide
• Synonyms: 1-(tert-Butoxycarbonyl)pyrrolidine-3-boronic acid diethanolamine ester; 1-Boc-pyrrolidine-3-boronic acid diethanolamine ester; N-Boc-吡咯烷-3-硼酸二乙醇胺酯

Database IDs

• MDL Number: MFCD09953469
• PubChem SID: 180681670
• PubChem CID: 73995087

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4531057
• LogD (pH = 7.4): -2.4511058
• Log P: 0.8208
• Molar Refractivity: 80.8361 cm^3
• Polarizability: 30.002134 Å^3
• Polar Surface Area: 52.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-164°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%