1-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}pyrrolidine

• ChemBase ID: 297748
• Molecular Formular: C15H24BNO2S
• Molecular Mass: 293.23256
• Monoisotopic Mass: 293.16208041
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)CN1CCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C15H24BNO2S/c1-14(2)15(3,4)19-16(18-14)13-8-7-12(20-13)11-17-9-5-6-10-17/h7-8H,5-6,9-11H2,1-4H3
• InChIKey: VWOUUXTUYSWOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}pyrrolidine
• IUPAC Traditional name: 1-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}pyrrolidine
• Synonyms: 5-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]pyrrolidine; 5-(1-Pyrrolidinylmethyl)thiophene-2-boronic acid pinacol ester; 5-(1-吡咯烷基甲基)噻吩-2-硼酸频哪醇酯

Database IDs

• CAS Number: 1218790-45-4
• MDL Number: MFCD11113037
• PubChem SID: 180683279
• PubChem CID: 46739746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1546828
• LogD (pH = 7.4): 2.9626951
• Log P: 3.86
• Molar Refractivity: 77.8466 cm^3
• Polarizability: 32.667496 Å^3
• Polar Surface Area: 21.7 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-P501A

Product Information

• Purity: 97%