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

• ChemBase ID: 298358
• Molecular Formular: C16H25BN2O3
• Molecular Mass: 304.1923
• Monoisotopic Mass: 304.19582307
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CNON/C=C/C
• Canonical SMILES: C/C=C/NONCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H25BN2O3/c1-6-11-18-22-19-12-13-7-9-14(10-8-13)17-20-15(2,3)16(4,5)21-17/h6-11,18-19H,12H2,1-5H3
• InChIKey: YKCCMBLOCFPJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(prop-1-en-1-yl)amino]oxy}({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: [(prop-1-en-1-ylamino)oxy]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• Synonyms: 1-Isopropyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-Isopropylureido)benzeneboronic acid pinacol ester; 4-(3-异丙基酰脲基)苯硼酸频哪酯

Database IDs

• CAS Number: 874291-02-8
• MDL Number: MFCD08689517
• PubChem SID: 180683889
• PubChem CID: 73995527

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.649609
• LogD (pH = 7.4): 4.66046
• Log P: 4.6606
• Molar Refractivity: 104.2068 cm^3
• Polarizability: 34.475544 Å^3
• Polar Surface Area: 51.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%