N-ethyl-2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 88938
• Molecular Formular: C14H21BN2O4
• Molecular Mass: 292.13854
• Monoisotopic Mass: 292.15943756
• SMILES: O1C(C(OB1c1ccc(c(c1)[N+](=O)[O-])NCC)(C)C)(C)C
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BN2O4/c1-6-16-11-8-7-10(9-12(11)17(18)19)15-20-13(2,3)14(4,5)21-15/h7-9,16H,6H2,1-5H3
• InChIKey: BXMDNQXPKGCKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: N-ethyl-2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: N-Ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 4-(Ethylamino)-3-nitrobenzeneboronic acid, pinacol ester 96%

Database IDs

• PubChem SID: 162104689
• PubChem CID: 44119443

CALCULATED PROPERTIES

• Acid pKa: 14.204863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4204
• LogD (pH = 7.4): 4.4204
• Log P: 4.4204
• Molar Refractivity: 77.9802 cm^3
• Polarizability: 30.696394 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold