CAS 6622-91-9|4-acetylpyridine hydrochloride|2-(pyridin-4-yl)acetic acid hydrochloride|4-Pyridylacetic acid hydrochloride|4-Pyridineacetic acid hydrochloride|4-Pyridineacetic acid hydrochloride|4-Py...

General Information

Structure

Molecular Formula

C₇H₈ClNO₂

Molecular Mass

173.59692

Exact Mass

173.02435618

Charge

InChI

InChI=1S/C7H7NO2.ClH/c9-7(10)5-6-1-3-8-4-2-6;/h1-4H,5H2,(H,9,10);1H

InChIKey

WKJRYVOTVRPAFN-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1ccncc1.Cl

Isomeric Smiles

C(C(=O)O)c1ccncc1.Cl

Calculated Properties

JChem

Acid pKa

3.6799192

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1503404

LogD (pH = 7.4)

-2.7152617

Log P

-0.6188071

Molar Refractivity

35.2087

Polarizability

13.643181

Polar Surface Area

50.19

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4-acetylpyridine hydrochloride

IUPAC name

2-(pyridin-4-yl)acetic acid hydrochloride

Synonyms

4-Pyridylacetic acid hydrochloride4-Pyridineacetic acid hydrochloride4-Pyridineacetic acid hydrochloride4-Pyridylacetic acid hydrochloride吡啶-4-乙酸盐酸盐4-吡啶乙酸盐酸盐4-Pyridineacetic acid hydrochloride4-Pyridylacetic acid hydrochloride4-吡啶乙酸.盐酸盐2-(Pyridin-4-yl)acetic acid hydrochloride

Names and Identifiers

Registration numbers

EC Number

MDL Number

Beilstein Number

CAS Number

PubChem SID

2488807224898781160971059