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

• ChemBase ID: 90243
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: [nH]1c2c(cccc2cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc2c1[nH]cc2
• InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-9,16H,1-4H3
• InChIKey: QAXZRSICOHKXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• Synonyms: 7-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 1H-Indole-7-boronic acid, pinacol ester

Database IDs

• CAS Number: 642494-37-9
• MDL Number: MFCD08669591
• PubChem SID: 162077080
• PubChem CID: 11265016

CALCULATED PROPERTIES

• Acid pKa: 15.018555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0018
• LogD (pH = 7.4): 4.0018
• Log P: 4.0018
• Molar Refractivity: 66.7996 cm^3
• Polarizability: 29.252792 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 97%