CAS 216144-18-2|2-bromo-1-[4-(pyrrolidin-1-yl)phenyl]ethan-1-one|2-Bromo-1-(4-pyrrolidin-1-ylphenyl)ethan-1-one|4-(Pyrrolidin-1-yl)phenacyl bromide 97%|1-[4-(Bromoacetyl)phenyl]pyrrolidine|2-Bromo-4...

General Information

Structure

Molecular Formula

C₁₂H₁₄BrNO

Molecular Mass

268.14966

Exact Mass

267.02587607

Charge

InChI

InChI=1S/C12H14BrNO/c13-9-12(15)10-3-5-11(6-4-10)14-7-1-2-8-14/h3-6H,1-2,7-9H2

InChIKey

WLRIUCQUMKJOGT-UHFFFAOYSA-N

Canonic Smiles

BrCC(=O)c1ccc(cc1)N1CCCC1

Isomeric Smiles

N1(c2ccc(cc2)C(=O)CBr)CCCC1

Calculated Properties

JChem

Acid pKa

15.970135

H Acceptors

H Donor

LogD (pH = 5.5)

2.7634003

LogD (pH = 7.4)

2.767521

Log P

2.7675738

Molar Refractivity

66.1671

Polarizability

24.508522

Polar Surface Area

20.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-bromo-1-[4-(pyrrolidin-1-yl)phenyl]ethan-1-one

Synonyms

2-Bromo-1-(4-pyrrolidin-1-ylphenyl)ethan-1-one4-(Pyrrolidin-1-yl)phenacyl bromide 97%1-[4-(Bromoacetyl)phenyl]pyrrolidine2-Bromo-4'-(pyrrolidin-1-yl)acetophenone2-Bromo-4'-(1-pyrrolidinyl)acetophenone2-溴-4'-(1-吡咯烷基)苯乙酮4-(1-Pyrrolidinyl)phenacyl bromide

IUPAC Traditional name

2-bromo-1-[4-(pyrrolidin-1-yl)phenyl]ethanone

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number