CAS 874290-93-4|3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea|4-[(Dimethylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%|3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborola...

General Information

Structure

Molecular Formula

C₁₅H₂₃BN₂O₃

Molecular Mass

290.16572

Exact Mass

290.18017301

Charge

InChI

InChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)11-7-9-12(10-8-11)17-13(19)18(5)6/h7-10H,1-6H3,(H,17,19)

InChIKey

WFCXDAQSTGDHCJ-UHFFFAOYSA-N

Canonic Smiles

CN(C(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C

Isomeric Smiles

B1(c2ccc(cc2)NC(=O)N(C)C)OC(C(O1)(C)C)(C)C

Calculated Properties

JChem

Acid pKa

12.644677

H Acceptors

H Donor

LogD (pH = 5.5)

3.4477

LogD (pH = 7.4)

3.4476976

Log P

3.4477

Molar Refractivity

79.0462

Polarizability

31.854492

Polar Surface Area

50.8

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

4-[(Dimethylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%4-(3-Dimethylureido)benzeneboronic acid, pinacol ester4-(3,3-Dimethylureido)benzeneboronic acid pinacol ester4-(3,3-二甲基脲)苯硼酸频哪酯1,1-Dimethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea1,1-Dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number