N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}aniline

• ChemBase ID: 296586
• Molecular Formular: C19H24BNO2
• Molecular Mass: 309.21036
• Monoisotopic Mass: 309.19000941
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CNc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CNc1ccccc1
• InChI: InChI=1S/C19H24BNO2/c1-18(2)19(3,4)23-20(22-18)16-12-10-15(11-13-16)14-21-17-8-6-5-7-9-17/h5-13,21H,14H2,1-4H3
• InChIKey: KNYGNGFJIPTYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}aniline
• IUPAC Traditional name: N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}aniline
• Synonyms: 4-(Phenylaminomethyl)phenylboronic acid pinacol ester; N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)]benzyl]aniline; 4-(Phenylaminomethyl)benzeneboronic acid pinacol ester; 4-(N-PHENYLAMINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER; 4-(苯基氨甲基)苯硼酸频哪酯

Database IDs

• CAS Number: 1029439-56-2
• MDL Number: MFCD06795652
• PubChem SID: 180682117
• PubChem CID: 17750276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.239655
• LogD (pH = 7.4): 5.2507567
• Log P: 5.2509
• Molar Refractivity: 90.5195 cm^3
• Polarizability: 36.60828 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114-117°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%