CAS 850567-41-8|4-[(3-bromopropyl)carbamoyl]phenylboronic acid|{4-[(3-bromopropyl)carbamoyl]phenyl}boronic acid|N-(3-Bromopropyl) 4-boronobenzamide|4-(3-Bromopropylcarbamoyl)benzeneboronic acid 97%|...

General Information

Structure

Molecular Formula

C₁₀H₁₃BBrNO₃

Molecular Mass

285.93012

Exact Mass

285.01718568

Charge

InChI

InChI=1S/C10H13BBrNO3/c12-6-1-7-13-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,15-16H,1,6-7H2,(H,13,14)

InChIKey

VUIXTFJREFABTF-UHFFFAOYSA-N

Canonic Smiles

BrCCCNC(=O)c1ccc(cc1)B(O)O

Isomeric Smiles

O=C(c1ccc(cc1)B(O)O)NCCCBr

Calculated Properties

JChem

Acid pKa

8.598332

H Acceptors

H Donor

LogD (pH = 5.5)

1.3560556

LogD (pH = 7.4)

1.3298688

Log P

1.3564

Molar Refractivity

61.7708

Polarizability

24.671259

Polar Surface Area

69.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

4-[(3-bromopropyl)carbamoyl]phenylboronic acid

IUPAC name

{4-[(3-bromopropyl)carbamoyl]phenyl}boronic acid

Synonyms

N-(3-Bromopropyl) 4-boronobenzamide4-(3-Bromopropylcarbamoyl)benzeneboronic acid 97%4-(3-溴丙基氨甲酰基)苯硼酸4-[(3-Bromopropyl)carbamoyl]phenylboronic acid4-(3-Bromopropylcarbamoyl)benzeneboronic acid4-(3-BROMOPROPYLCARBAMOYL)BENZENEBORONIC ACID

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

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Properties