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

• ChemBase ID: 290241
• Molecular Formular: C13H19BN2O4
• Molecular Mass: 278.11196
• Monoisotopic Mass: 278.1437875
• SMILES: CC1(C)C(C)(C)OB(c2ccc(c([N+](=O)[O-])c2)NC)O1
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)9-6-7-10(15-5)11(8-9)16(17)18/h6-8,15H,1-5H3
• InChIKey: XTOIYOHQFNGBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: N-methyl-2-nitro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: N-Methyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Database IDs

• CAS Number: 956821-93-5
• PubChem SID: 180675772
• PubChem CID: 46739449

CALCULATED PROPERTIES

• Acid pKa: 14.37624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0779
• LogD (pH = 7.4): 4.0779
• Log P: 4.0779
• Molar Refractivity: 72.2274 cm^3
• Polarizability: 28.860966 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%