tert-butyl N-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate

• ChemBase ID: 89907
• Molecular Formular: C12H16BNO4
• Molecular Mass: 249.07074
• Monoisotopic Mass: 249.1172384
• SMILES: N(c1cc2c(cc1)COB2O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C12H16BNO4/c1-12(2,3)18-11(15)14-9-5-4-8-7-17-13(16)10(8)6-9/h4-6,16H,7H2,1-3H3,(H,14,15)
• InChIKey: PHTYIDJNPFQYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
• Synonyms: 6-(BOC-AMINO)-1-HYDROXY-2,1-BENZOXABOROLANE; 6-(Boc-amino)-1-hydroxy-2,1-benzoxaborolane; 5-(Boc-amino)-2-(hydroxymethyl)benzeneboronic acid cyclic monoester; 5-(Boc-amino)-2-(hydroxymethyl)benzeneboronic acid hemiester; 6-Amino-1-hydroxy-2,1-benzoxaborolane, N-BOC protected; 5-Amino-2-(hydroxymethyl)benzeneboronic acid, dehydrate, N-BOC protected 98%; 5-(Boc-氨基)-2-(羟基甲基)苯硼酸半酯

Database IDs

• CAS Number: 850568-79-5
• MDL Number: MFCD06659853
• PubChem SID: 162076762
• PubChem CID: 44119625

CALCULATED PROPERTIES

• Acid pKa: 8.795988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8820815
• LogD (pH = 7.4): 2.8652878
• Log P: 2.8823
• Molar Refractivity: 63.9326 cm^3
• Polarizability: 25.82477 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138°C; 134-138°C

Safety Information

• Storage Warning: Irritant
• 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: 98%; 98+%