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

• ChemBase ID: 143231
• Molecular Formular: C16H26BNO2S
• Molecular Mass: 307.25914
• Monoisotopic Mass: 307.17773048
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)CN1CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C16H26BNO2S/c1-15(2)16(3,4)20-17(19-15)14-9-8-13(21-14)12-18-10-6-5-7-11-18/h8-9H,5-7,10-12H2,1-4H3
• InChIKey: KDPVLCCGXRCQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}piperidine
• IUPAC Traditional name: 1-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl}piperidine
• Synonyms: 5-(Piperidinomethyl)-2-thiopheneboronic acid pinacol ester; 5-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]piperidine; 5-(1-Piperidinylmethyl)thiophene-2-boronic acid pinacol ester; 5-(哌啶甲基)-2-噻吩硼酸频哪醇酯; 5-(1-哌啶基甲基)噻吩-2-硼酸频哪醇酯

Database IDs

• CAS Number: 1218790-44-3
• MDL Number: MFCD11113036
• PubChem SID: 162237452
• PubChem CID: 46739745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6656204
• LogD (pH = 7.4): 3.4643855
• Log P: 4.2563
• Molar Refractivity: 82.4476 cm^3
• Polarizability: 34.50947 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C

Safety Information

• German water hazard class: 2
• TSCA Listed: 否
• GHS Hazard statements: H413

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H26BNO2S

DETAILS

Sigma Aldrich - 706124

Packaging
1, 5 g in glass bottle