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

• ChemBase ID: 297935
• Molecular Formular: C22H28BNO2
• Molecular Mass: 349.27422
• Monoisotopic Mass: 349.22130954
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN1CCc2ccccc2C1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28BNO2/c1-21(2)22(3,4)26-23(25-21)20-11-9-17(10-12-20)15-24-14-13-18-7-5-6-8-19(18)16-24/h5-12H,13-16H2,1-4H3
• InChIKey: QPDBXVVQMPYSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]-1,2,3,4-tetrahydroisoquinoline; 4-(1,2,3,4-Tetrahydro-2-isoquinolinylmethyl)benzeneboronic acid pinacol ester; 4-(1,2,3,4-四氢-2-异喹啉基甲基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD16294539
• PubChem SID: 180683466
• PubChem CID: 71306530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0609174
• LogD (pH = 7.4): 4.845575
• Log P: 5.5456
• Molar Refractivity: 102.178 cm^3
• Polarizability: 41.722126 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%