5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole

• ChemBase ID: 70822
• Molecular Formular: C14H20BNO2
• Molecular Mass: 245.1251
• Monoisotopic Mass: 245.15870929
• SMILES: N1CCc2cc(ccc12)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-6,9,16H,7-8H2,1-4H3
• InChIKey: ZYOHYGQNRQMVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indoline

Database IDs

• CAS Number: 1062174-44-0
• MDL Number: MFCD16995801
• PubChem SID: 162036532
• PubChem CID: 56776842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4541516
• LogD (pH = 7.4): 3.4559767
• Log P: 3.456
• Molar Refractivity: 69.2165 cm^3
• Polarizability: 28.017176 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%