CAS 874297-79-7|3-cyclopropyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea|3-cyclopropyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea|4-[(Cyclopropylcarbamoyl)amino]benzeneboronic ...

General Information

Structure

Molecular Formula

C₁₆H₂₃BN₂O₃

Molecular Mass

302.17642

Exact Mass

302.18017301

Charge

InChI

InChI=1S/C16H23BN2O3/c1-15(2)16(3,4)22-17(21-15)11-5-7-12(8-6-11)18-14(20)19-13-9-10-13/h5-8,13H,9-10H2,1-4H3,(H2,18,19,20)

InChIKey

TUHNHHNBHVOYFR-UHFFFAOYSA-N

Canonic Smiles

O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NC1CC1

Isomeric Smiles

O1B(c2ccc(cc2)NC(=O)NC2CC2)OC(C1(C)C)(C)C

Calculated Properties

JChem

Acid pKa

12.727323

H Acceptors

H Donor

LogD (pH = 5.5)

3.5974

LogD (pH = 7.4)

3.597398

Log P

3.5974

Molar Refractivity

81.3607

Polarizability

32.96836

Polar Surface Area

59.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

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

Synonyms

4-(3-Cyclopropylureido)benzeneboronic acid, pinacol ester4-[(Cyclopropylcarbamoyl)amino]benzeneboronic acid, pinacol ester 97%4-(3-环丙基脲)苯硼酸频哪酯1-Cyclopropyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea4-(3-Cyclopropylureido)benzeneboronic acid pinacol ester1-Cyclopropyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

Registration numbers

Properties