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

• ChemBase ID: 298382
• Molecular Formular: C16H25BN2O3
• Molecular Mass: 304.1923
• Monoisotopic Mass: 304.19582307
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN(C)ONC=C
• Canonical SMILES: C=CNON(Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C16H25BN2O3/c1-7-18-22-19(6)12-13-8-10-14(11-9-13)17-20-15(2,3)16(4,5)21-17/h7-11,18H,1,12H2,2-6H3
• InChIKey: USYVYSAZJKSJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874291-01-7
• MDL Number: MFCD09027288
• PubChem SID: 180683913
• PubChem CID: 73995546

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1898947
• LogD (pH = 7.4): 4.1899
• Log P: 4.1899
• Molar Refractivity: 92.8151 cm^3
• Polarizability: 34.475506 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-228°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%