9-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

• ChemBase ID: 144226
• Molecular Formular: C25H26BNO2
• Molecular Mass: 383.29044
• Monoisotopic Mass: 383.20565948
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1
• InChI: InChI=1S/C25H26BNO2/c1-24(2)25(3,4)29-26(28-24)19-14-15-23-21(16-19)20-12-8-9-13-22(20)27(23)17-18-10-6-5-7-11-18/h5-16H,17H2,1-4H3
• InChIKey: UMWJZMUSYJMTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
• IUPAC Traditional name: 9-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• Synonyms: 9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole; 9-Benzyl-9H-carbazole-3-boronic acid pinacol ester

Database IDs

• MDL Number: MFCD16294547
• PubChem SID: 162238442
• PubChem CID: 71306536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.1195
• LogD (pH = 7.4): 7.1195
• Log P: 7.1195
• Molar Refractivity: 112.6366 cm^3
• Polarizability: 48.25907 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 146-151 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C25H26BNO2

DETAILS

Sigma Aldrich - 729582

Packaging
1 g in glass bottle