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

• ChemBase ID: 90233
• Molecular Formular: C18H27BN2O3
• Molecular Mass: 330.22958
• Monoisotopic Mass: 330.21147313
• SMILES: O1C(C)(C)C(C)(C)OB1c1ccc(cc1)NC(=O)NC1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NC1CCCC1
• InChI: InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)13-9-11-15(12-10-13)21-16(22)20-14-7-5-6-8-14/h9-12,14H,5-8H2,1-4H3,(H2,20,21,22)
• InChIKey: XIRYAWDMLJRGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 3-cyclopentyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• Synonyms: 1-Cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-Cyclopentylureido)benzeneboronic acid pinacol ester; 1-Cyclopentyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea; 4-(3-Cyclopentylureido)benzeneboronic acid, pinacol ester; 4-[(Cyclopentylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%; 4-(3-环戊基脲)苯硼酸频哪酯

Database IDs

• CAS Number: 874297-80-0
• MDL Number: MFCD09027290
• PubChem SID: 162077070
• PubChem CID: 16125165

CALCULATED PROPERTIES

• Acid pKa: 12.727332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.39
• LogD (pH = 7.4): 4.389998
• Log P: 4.39
• Molar Refractivity: 90.5627 cm^3
• Polarizability: 36.64987 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%