CAS 957034-65-0|3-Chloro-4-(cyclohexylcarbamoyl)benzeneboronic acid 96%|3-chloro-4-(cyclohexylcarbamoyl)phenylboronic acid|[3-chloro-4-(cyclohexylcarbamoyl)phenyl]boronic acid|N-Cyclohexyl 4-borono-...

General Information

Structure

Molecular Formula

C₁₃H₁₇BClNO₃

Molecular Mass

281.54298

Exact Mass

281.09900149

Charge

InChI

InChI=1S/C13H17BClNO3/c15-12-8-9(14(18)19)6-7-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10,18-19H,1-5H2,(H,16,17)

InChIKey

MRKODTKFSLUDTB-UHFFFAOYSA-N

Canonic Smiles

O=C(c1ccc(cc1Cl)B(O)O)NC1CCCCC1

Isomeric Smiles

B(c1ccc(c(c1)Cl)C(=O)NC1CCCCC1)(O)O

Calculated Properties

JChem

Acid pKa

8.519912

H Acceptors

H Donor

LogD (pH = 5.5)

2.6400876

LogD (pH = 7.4)

2.6089044

Log P

2.6405

Molar Refractivity

70.3976

Polarizability

28.598877

Polar Surface Area

69.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Chloro-4-(cyclohexylcarbamoyl)benzeneboronic acid 96%N-Cyclohexyl 4-borono-2-chlorobenzamide3-Chloro-4-(cyclohexylcarbamoyl)phenylboronic acid3-氯-4-(环己基甲酰胺基)苯硼酸3-Chloro-4-(cyclohexylcarbamoyl)benzeneboronic acid(3-Chloro-4-(cyclohexylcarbamoyl)phenyl)boronic acid

IUPAC Traditional name

3-chloro-4-(cyclohexylcarbamoyl)phenylboronic acid

IUPAC name

[3-chloro-4-(cyclohexylcarbamoyl)phenyl]boronic acid

Names and Identifiers

Registration numbers

PubChem SID

162040394

PubChem CID

44118561

MDL Number

MFCD09475818