1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}azepane

• ChemBase ID: 297825
• Molecular Formular: C19H30BNO2
• Molecular Mass: 315.258
• Monoisotopic Mass: 315.23695961
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN1CCCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C19H30BNO2/c1-18(2)19(3,4)23-20(22-18)17-11-9-16(10-12-17)15-21-13-7-5-6-8-14-21/h9-12H,5-8,13-15H2,1-4H3
• InChIKey: UFFAWIHINLIOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}azepane
• IUPAC Traditional name: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}azepane
• Synonyms: 4-(1-Azepanylmethyl)benzeneboronic acid pinacol ester; 4-(1-Homopiperidinylmethyl)benzeneboronic acid pinacol ester; 4-(Hexamethyleneiminomethyl)benzeneboronic acid pinacol ester; 4-(六亚甲氨基甲基)苯硼酸频哪醇酯,95%

Database IDs

• MDL Number: MFCD16294503
• PubChem SID: 180683356
• PubChem CID: 57415692

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3717563
• LogD (pH = 7.4): 2.9585598
• Log P: 4.9055
• Molar Refractivity: 90.9988 cm^3
• Polarizability: 37.71459 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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%