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

• ChemBase ID: 63389
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: B1(OC(C)(C)C(C)(C)O1)c1c2c([nH]cc2)ccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-6-5-7-12-10(11)8-9-16-12/h5-9,16H,1-4H3
• InChIKey: QDCIXBBEUHMLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; Indole-4-boronic acid pinacol ester; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 1H-Indole-4-boronic acid, pinacol ester; Indole-4-boronic acid pinacol ester; 吲哚-4-硼酸频哪酯

Database IDs

• CAS Number: 388116-27-6
• MDL Number: MFCD08689896
• PubChem SID: 162029128
• PubChem CID: 11322471

CALCULATED PROPERTIES

• Acid pKa: 14.455892
• 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: 29.255508 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 97%; 97+%; 98%