CAS 874290-99-0|4-(3-Methylureido)benzeneboronic acid, pinacol ester|3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea|4-[(Methylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%|3...

General Information

Structure

Molecular Formula

C₁₄H₂₁BN₂O₃

Molecular Mass

276.13914

Exact Mass

276.16452294

Charge

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

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

12.7689705

H Acceptors

H Donor

LogD (pH = 5.5)

3.2012

LogD (pH = 7.4)

3.201198

Log P

3.2012

Molar Refractivity

74.1495

Polarizability

30.014378

Polar Surface Area

59.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4-(3-Methylureido)benzeneboronic acid, pinacol ester4-[(Methylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%1-Methyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea1-Methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea4-(3-Methylureido)benzeneboronic acid pinacol ester4-(3-甲基脲)苯硼酸频哪酯1-METHYL-3-[4-(4,4,5,5-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

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

17750273

PubChem SID

162074778

CAS Number

874290-99-0