1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 92222
• Molecular Formular: C15H20BNO2
• Molecular Mass: 257.1358
• Monoisotopic Mass: 257.15870929
• SMILES: n1(C)ccc2c1cccc2B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1ccc2c1cccc2B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)12-7-6-8-13-11(12)9-10-17(13)5/h6-10H,1-5H3
• InChIKey: CBEYYYCGOCYJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• Synonyms: 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 1-Methyl-1H-indole-4-boronic acid, pinacol ester 97%

Database IDs

• CAS Number: 898289-06-0
• MDL Number: MFCD08690266
• PubChem SID: 162078920
• PubChem CID: 18525785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2483
• LogD (pH = 7.4): 4.2483
• Log P: 4.2483
• Molar Refractivity: 71.6963 cm^3
• Polarizability: 31.017801 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94.5-96.5°C

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20oC

Product Information

• Purity: 95+%; 97%