{[methyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amino]oxy}(prop-1-en-1-yl)amine

• ChemBase ID: 298210
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN(C)ON/C=C/C
• Canonical SMILES: C/C=C/NON(Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H27BN2O3/c1-7-12-19-23-20(6)13-14-8-10-15(11-9-14)18-21-16(2,3)17(4,5)22-18/h7-12,19H,13H2,1-6H3
• InChIKey: YJZHQRGQMRFHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[methyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amino]oxy}(prop-1-en-1-yl)amine
• IUPAC Traditional name: {[methyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amino]oxy}(prop-1-en-1-yl)amine
• Synonyms: 4-(3-tert-Butylureido)phenylboronic acid pinacol ester; 1-tert-Butyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-tert-Butylureido)benzeneboronic acid pinacol ester; 4-(3-叔丁基酰脲)苯硼酸频哪酯

Database IDs

• CAS Number: 874297-78-6
• MDL Number: MFCD08689518
• PubChem SID: 180683741
• PubChem CID: 73995398

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.541089
• LogD (pH = 7.4): 4.5411
• Log P: 4.5411
• Molar Refractivity: 98.4886 cm^3
• Polarizability: 36.318855 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%