CAS 21278-86-4|2-(pyridin-4-yl)-1,3-thiazole-4-carboxylic acid|2-(4-Pyridinyl)-1,3-thiazole-4-carboxylic acid|2-(pyridin-4-yl)-1,3-thiazole-4-carboxylic acid|2-(4-pyridyl)-1,3-thiazole-4-carboxylic ...

General Information

Structure

Molecular Formula

C₉H₆N₂O₂S

Molecular Mass

206.22114

Exact Mass

206.01499844

Charge

InChI

InChI=1S/C9H6N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-5H,(H,12,13)

InChIKey

COOQMBOJAAZEIR-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1csc(n1)c1ccncc1

Isomeric Smiles

c1(nc(sc1)c1ccncc1)C(=O)O

Calculated Properties

JChem

Acid pKa

2.9062774

H Acceptors

H Donor

LogD (pH = 5.5)

-0.78027135

LogD (pH = 7.4)

-1.9595665

Log P

0.8546402

Molar Refractivity

61.0953

Polarizability

19.876226

Polar Surface Area

63.08

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

2-(pyridin-4-yl)-1,3-thiazole-4-carboxylic acid

Synonyms

2-(4-Pyridinyl)-1,3-thiazole-4-carboxylic acid2-(4-pyridyl)-1,3-thiazole-4-carboxylic acid2-(4-Pyridyl)thiazole-4-carboxylic acid2-(pyridin-4-yl)thiazole-4-carboxylic acid2-(4-PYRIDYL)THIAZOLE-4-CARBOXYLIC ACID2-(4-吡啶基)噻唑-4-羧酸2-(Pyridin-4-yl)-1,3-thiazole-4-carboxylic acid

IUPAC name

2-(pyridin-4-yl)-1,3-thiazole-4-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID