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

• ChemBase ID: 75171
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: [nH]1ccc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9,16H,1-4H3
• InChIKey: FATPQDPUKVVCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H -indole; 1H-Indole-5-boronic acid, pinacol ester; 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole; 5-Indoleboronic acid pinacol ester; 5-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吲哚; 5-吲哚硼酸频哪醇酯

Database IDs

• CAS Number: 269410-24-4
• MDL Number: MFCD03789263
• PubChem SID: 162040089; 24880953
• PubChem CID: 2734772

CALCULATED PROPERTIES

• Acid pKa: 15.681341
• 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: 29.250767 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-125°C; 120-125 °C(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H18BNO2

DETAILS

Sigma Aldrich - 578835

Packaging
1, 5 g in glass bottle