CAS 850589-46-7|3-Chloro-4-(N-tert-butylcarbamoyl)benzeneboronic acid 98%|[4-(tert-butylcarbamoyl)-3-chlorophenyl]boronic acid|4-(tert-butylcarbamoyl)-3-chlorophenylboronic acid|3-氯-4-(叔丁基氨甲酰...

General Information

Structure

Molecular Formula

C₁₁H₁₅BClNO₃

Molecular Mass

255.5057

Exact Mass

255.08335143

Charge

InChI

InChI=1S/C11H15BClNO3/c1-11(2,3)14-10(15)8-5-4-7(12(16)17)6-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)

InChIKey

RFTCLOPBDGFPDR-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

B(c1cc(c(cc1)C(=O)NC(C)(C)C)Cl)(O)O

Calculated Properties

JChem

Acid pKa

8.519514

H Acceptors

H Donor

LogD (pH = 5.5)

1.8887872

LogD (pH = 7.4)

1.8575765

Log P

1.8892

Molar Refractivity

63.189

Polarizability

25.649908

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-(N-tert-butylcarbamoyl)benzeneboronic acid 98%3-氯-4-(叔丁基氨甲酰基)苯硼酸3-CHLORO-4-(N-TERT-BUTYLCARBAMOYL)PHENYLBORONIC ACIDN-tert-Butyl 4-borono-2-chlorobenzamide3-Chloro-4-(tert-butylcarbamoyl)benzeneboronic acid3-Chloro-4-(N-tert-butylcarbamoyl)phenylboronic acid

IUPAC name

[4-(tert-butylcarbamoyl)-3-chlorophenyl]boronic acid

IUPAC Traditional name

4-(tert-butylcarbamoyl)-3-chlorophenylboronic acid

Names and Identifiers

Registration numbers

CAS Number

850589-46-7

MDL Number

MFCD07363771

PubChem SID

162076899