2-(1-benzothiophen-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 136636
• Molecular Formular: C13H12BNO4S
• Molecular Mass: 289.11468
• Monoisotopic Mass: 289.05800927
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cc2ccccc2s1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C13H12BNO4S/c1-15-7-12(16)18-14(19-13(17)8-15)11-6-9-4-2-3-5-10(9)20-11/h2-6H,7-8H2,1H3
• InChIKey: ZIWFOWOEKHRKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(1-benzothiophen-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: Benzothiophene-2-boronic acid MIDA ester

Database IDs

• PubChem SID: 162230906
• PubChem CID: 71309959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8435287
• LogD (pH = 7.4): 2.8453765
• Log P: 2.8454
• Molar Refractivity: 68.2764 cm^3
• Polarizability: 30.017275 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-193 °C

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H12BNO4S

DETAILS

Sigma Aldrich - 748714

包装
1, 5 g in glass bottle