tert-butyl N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase ID: 74668
• Molecular Formular: C17H26BNO4
• Molecular Mass: 319.20364
• Monoisotopic Mass: 319.19548872
• SMILES: O(C(=O)Nc1ccccc1B1OC(C)(C)C(O1)(C)C)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-11-9-8-10-12(13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
• InChIKey: LVHGGVGVAUJQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: (2-BOC-aminophenyl)boronic acid, pinacol ester; 2-(tert-Butoxycarbonylamino)phenylboronic acid pinacol ester; 2-(Boc-amino)benzeneboronic acid pinacol ester; 2-N-Boc-phenylboronic acid pinacol ester; tert-Butyl-N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate; 2-(N-Boc-amino)phenylboronic acid pinacol ester; 2-(Boc-氨基)苯硼酸频哪酯; 2-N-Boc-苯基硼酸频哪醇酯; 叔丁基-N-[2-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)苯基]氨基甲酸酯; 2-(N-Boc-氨基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 159624-15-4
• MDL Number: MFCD03411943
• PubChem SID: 162039587; 24881541
• PubChem CID: 2773231

CALCULATED PROPERTIES

• Acid pKa: 12.480573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.685
• LogD (pH = 7.4): 4.6849966
• Log P: 4.685
• Molar Refractivity: 86.0053 cm^3
• Polarizability: 35.094948 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-90°C; 96-100 °C(lit.); 98-100°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C17H26BNO4

DETAILS

Sigma Aldrich - 594865

Packaging
1, 5 g in glass bottle