3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

• ChemBase ID: 87738
• Molecular Formular: C14H21BN2O3
• Molecular Mass: 276.13914
• Monoisotopic Mass: 276.16452294
• SMILES: B1(c2ccc(cc2)NC(=O)NC)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5/h6-9H,1-5H3,(H2,16,17,18)
• InChIKey: MRHQTDZUJNAZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 1-Methyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea; 4-(3-Methylureido)benzeneboronic acid pinacol ester; 1-Methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 1-METHYL-3-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]UREA; 4-(3-Methylureido)benzeneboronic acid, pinacol ester; 4-[(Methylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%; 4-(3-甲基脲)苯硼酸频哪酯

Database IDs

• CAS Number: 874290-99-0
• MDL Number: MFCD06795684
• PubChem SID: 162074778
• PubChem CID: 17750273

CALCULATED PROPERTIES

• Acid pKa: 12.7689705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2012
• LogD (pH = 7.4): 3.201198
• Log P: 3.2012
• Molar Refractivity: 74.1495 cm^3
• Polarizability: 30.014378 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-187°C; 183-187°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 98%