tert-butyl N-[3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase ID: 74667
• Molecular Formular: C17H25BN2O6
• Molecular Mass: 364.2012
• Monoisotopic Mass: 364.18056693
• SMILES: B1(c2cc(cc(c2)NC(=O)OC(C)(C)C)[N+](=O)[O-])OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(cc(c1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BN2O6/c1-15(2,3)24-14(21)19-12-8-11(9-13(10-12)20(22)23)18-25-16(4,5)17(6,7)26-18/h8-10H,1-7H3,(H,19,21)
• InChIKey: NZVDLOQTDZZSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: 3-Amino-5-nitrobenzeneboronic acid, pinacol ester N-BOC protected; (3-BOC-AMINO-5-NITROPHENYL)BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 374595-05-8
• MDL Number: MFCD03411931
• PubChem SID: 162039586
• PubChem CID: 2773225

CALCULATED PROPERTIES

• Acid pKa: 12.488223
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6386
• LogD (pH = 7.4): 4.6385965
• Log P: 4.6386
• Molar Refractivity: 92.3258 cm^3
• Polarizability: 37.009216 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%