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

• ChemBase ID: 298229
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CCN(C)ONC=C
• Canonical SMILES: C=CNON(CCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H27BN2O3/c1-7-19-23-20(6)13-12-14-8-10-15(11-9-14)18-21-16(2,3)17(4,5)22-18/h7-11,19H,1,12-13H2,2-6H3
• InChIKey: PKCDYQSXHGYQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl({[methyl({2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl})amino]oxy})amine
• IUPAC Traditional name: ethenyl({[methyl({2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl})amino]oxy})amine
• Synonyms: 4-(3-n-Butylureido)phenylboronic acid pinacol ester; 1-n-Butyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-n-Butylureido)benzeneboronic acid pinacol ester; 4-(3-正丁基脲)苯硼酸频哪酯

Database IDs

• CAS Number: 850567-59-8
• MDL Number: MFCD07363843
• PubChem SID: 180683760
• PubChem CID: 73995416

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4415894
• LogD (pH = 7.4): 4.4416
• Log P: 4.4416
• Molar Refractivity: 97.5701 cm^3
• Polarizability: 36.244328 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%