benzyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase ID: 74736
• Molecular Formular: C20H24BNO4
• Molecular Mass: 353.21986
• Monoisotopic Mass: 353.17983865
• SMILES: B1(c2ccc(cc2)NC(=O)OCc2ccccc2)OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C20H24BNO4/c1-19(2)20(3,4)26-21(25-19)16-10-12-17(13-11-16)22-18(23)24-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H,22,23)
• InChIKey: INBLGLWXMBCHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: benzyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: 4-{[(Benzyloxy)carbonyl]amino}benzeneboronic acid, pinacol ester; 4-Aminobenzeneboronic acid, pinacol ester N-CBZ protected; (4-BENZYLOXYCARBONYLAMINOPHENYL)BORONIC ACID, PINACOL ESTER; Benzyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate

Database IDs

• CAS Number: 363186-06-5
• MDL Number: MFCD02179440
• PubChem SID: 162039654
• PubChem CID: 4600564

CALCULATED PROPERTIES

• Acid pKa: 12.604222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6278
• LogD (pH = 7.4): 5.627797
• Log P: 5.6278
• Molar Refractivity: 96.8123 cm^3
• Polarizability: 39.158245 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 113-115°C

Product Information

• Purity: 95+%; 98%