3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl N-(2-methoxyethyl)carboximidate

• ChemBase ID: 296569
• Molecular Formular: C16H24BNO4
• Molecular Mass: 305.17706
• Monoisotopic Mass: 305.17983865
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)O/C=N/CCOC
• Canonical SMILES: COCC/N=C/Oc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H24BNO4/c1-15(2)16(3,4)22-17(21-15)13-7-6-8-14(11-13)20-12-18-9-10-19-5/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: RMWYJFUBECWHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl N-(2-methoxyethyl)carboximidate
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl N-(2-methoxyethyl)carboximidate
• Synonyms: 3-(2-Methoxyethylaminocarbonyl)phenylboronic acid pinacol ester; N-(2-Methoxyethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(2-Methoxyethylaminocarbonyl)benzeneboronic acid pinacol ester; 3-(2-甲氧基乙基氨基羰基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09266187
• PubChem SID: 180682100
• PubChem CID: 73995107

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.548143
• LogD (pH = 7.4): 3.5510626
• Log P: 3.5511
• Molar Refractivity: 80.3523 cm^3
• Polarizability: 33.45681 Å^3
• Polar Surface Area: 49.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-98°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%