(NE)-N-[(4-methoxyphenyl)methylidene]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 297753
• Molecular Formular: C20H24BNO3
• Molecular Mass: 337.22046
• Monoisotopic Mass: 337.18492403
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H24BNO3/c1-19(2)20(3,4)25-21(24-19)16-7-6-8-17(13-16)22-14-15-9-11-18(23-5)12-10-15/h6-14H,1-5H3/b22-14+
• InChIKey: OKCWNDNFJLMDKV-HYARGMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-N-[(4-methoxyphenyl)methylidene]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: (NE)-N-[(4-methoxyphenyl)methylidene]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: N-(4-Methoxybenzylidene)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 3-(4-Methoxybenzylidineamino)benzeneboronic acid pinacol ester; 3-(4-甲氧基亚苄基氨基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 380151-91-7
• MDL Number: MFCD11113043
• PubChem SID: 180683284
• PubChem CID: 11078232

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.848705
• LogD (pH = 7.4): 5.8488975
• Log P: 5.8489
• Molar Refractivity: 97.5059 cm^3
• Polarizability: 38.660522 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否