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

• ChemBase ID: 87619
• Molecular Formular: C13H19BN2O3
• Molecular Mass: 262.11256
• Monoisotopic Mass: 262.14887288
• SMILES: O1C(C(OB1c1ccc(cc1)NC(=O)N)(C)C)(C)C
• Canonical SMILES: NC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17/h5-8H,1-4H3,(H3,15,16,17)
• InChIKey: BVWCMMVUJQHJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenylurea
• Synonyms: 4-(Ureido)benzeneboronic acid, pinacol ester, [4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(Carbamoylamino)benzeneboronic acid, pinacol ester 98%; 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea

Database IDs

• CAS Number: 877134-77-5
• MDL Number: MFCD06795683
• PubChem SID: 162074659
• PubChem CID: 16727440

CALCULATED PROPERTIES

• Acid pKa: 12.898364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9547
• LogD (pH = 7.4): 2.9546986
• Log P: 2.9547
• Molar Refractivity: 69.2528 cm^3
• Polarizability: 28.175055 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%