tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 167731
• Molecular Formular: C19H28BNO4
• Molecular Mass: 345.24092
• Monoisotopic Mass: 345.21113878
• SMILES: B1(c2ccc3c(c2)CCN3C(=O)OC(C)(C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H28BNO4/c1-17(2,3)23-16(22)21-11-10-13-12-14(8-9-15(13)21)20-24-18(4,5)19(6,7)25-20/h8-9,12H,10-11H2,1-7H3
• InChIKey: OOORQXGLIKPNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
• Synonyms: tert-Butyl 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate; 2,3-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylic Acid 1,1-Dimethylethyl Ester; 2,3-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylic Acid tert-Butyl Ester; 1-Boc-indoline-5-boronic acid pinacol ester; tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate

Database IDs

• CAS Number: 1235451-62-3; 837392-67-3
• MDL Number: MFCD12408237
• PubChem SID: 162261864
• PubChem CID: 18451469

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4366
• LogD (pH = 7.4): 4.4366
• Log P: 4.4366
• Molar Refractivity: 92.4308 cm^3
• Polarizability: 38.043976 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-white Solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - D449810

Intermediate for the preparation of deazapurines, thienopyrimidines and furopyrimidines as phosphoinositide 3-kinase inhibitors useful in the treatment of diseases.