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

• ChemBase ID: 101401
• Molecular Formular: C15H22BNO2
• Molecular Mass: 259.15168
• Monoisotopic Mass: 259.17435935
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2c(N(CC2)C)cc1
• Canonical SMILES: CN1CCc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H22BNO2/c1-14(2)15(3,4)19-16(18-14)12-6-7-13-11(10-12)8-9-17(13)5/h6-7,10H,8-9H2,1-5H3
• InChIKey: CZYIGZLFKRAXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 934570-43-1
• MDL Number: MFCD09879913
• PubChem SID: 162086814
• PubChem CID: 24229591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.146107
• LogD (pH = 7.4): 4.146495
• Log P: 4.1465
• Molar Refractivity: 73.4513 cm^3
• Polarizability: 29.860548 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%