10-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-10H-phenothiazine

• ChemBase ID: 298096
• Molecular Formular: C25H26BNO2S
• Molecular Mass: 415.35544
• Monoisotopic Mass: 415.17773048
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN1c2ccccc2Sc2c1cccc2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C25H26BNO2S/c1-24(2)25(3,4)29-26(28-24)19-15-13-18(14-16-19)17-27-20-9-5-7-11-22(20)30-23-12-8-6-10-21(23)27/h5-16H,17H2,1-4H3
• InChIKey: IHZODBMIFVPHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-10H-phenothiazine
• IUPAC Traditional name: 10-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}phenothiazine
• Synonyms: 10-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]-10H-phenothiazine; 4-(10-Phenothiazinylmethyl)benzeneboronic acid pinacol ester; 4-(10-酚噻嗪基甲基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD18827488
• PubChem SID: 180683627
• PubChem CID: 71306543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.6363
• LogD (pH = 7.4): 7.6363
• Log P: 7.6363
• Molar Refractivity: 120.3347 cm^3
• Polarizability: 48.516064 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%