1-methyl-4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperazine

• ChemBase ID: 236487
• Molecular Formular: C19H31BN2O3
• Molecular Mass: 346.27204
• Monoisotopic Mass: 346.24277326
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)OCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H31BN2O3/c1-18(2)19(3,4)25-20(24-18)16-6-8-17(9-7-16)23-15-14-22-12-10-21(5)11-13-22/h6-9H,10-15H2,1-5H3
• InChIKey: WSCWCKAPDGWCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperazine
• IUPAC Traditional name: 1-methyl-4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperazine
• Synonyms: 1-methyl-4-{2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperazine

Database IDs

• MDL Number: MFCD09746225
• PubChem SID: 164292397
• PubChem CID: 53440265

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7482225
• LogD (pH = 7.4): 2.555125
• Log P: 3.4281
• Molar Refractivity: 96.2455 cm^3
• Polarizability: 39.896645 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.818

Product Information

• Purity: 95%