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

• ChemBase ID: 797336
• Molecular Formular: C16H25BN2O4
• Molecular Mass: 320.1917
• Monoisotopic Mass: 320.19073769
• SMILES: N(C(=O)Nc1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)OC)CC
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H25BN2O4/c1-7-18-14(20)19-12-9-8-11(10-13(12)21-6)17-22-15(2,3)16(4,5)23-17/h8-10H,7H2,1-6H3,(H2,18,19,20)
• InChIKey: OLBPVFHOZBPMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-ethyl-1-[2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 1-Ethyl-3-(2-Methoxy-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea

Database IDs

• CAS Number: 917111-46-7

CALCULATED PROPERTIES

• Acid pKa: 11.580081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2909997
• LogD (pH = 7.4): 3.290972
• Log P: 3.291
• Molar Refractivity: 85.3613 cm^3
• Polarizability: 34.382145 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%