1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-

Dissociation constant

Administrative data

Endpoint:

dissociation constant

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

05/22/2006 - 06/10/2006

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Conducted in accordance with OECD Guideline 112.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2006

Report date:

2006

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 112 (Dissociation Constants in Water)

Deviations:

no

Remarks:

The study was conducted according to the guideline in effect at time of study conduct.

GLP compliance:

yes (incl. QA statement)

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

481-150-8

EC Name:

-

Cas Number:

500011-86-9

Molecular formula:

C9H5BrClN3O2

IUPAC Name:

3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid

Constituent 2

Reference substance name:

DBC80

IUPAC Name:

DBC80

Constituent 3

Reference substance name:

1H-Pyrazole-5-Carboxylic Acid, 3-Bromo-1-(3-Chloro-2-Pyridinyl)-

IUPAC Name:

1H-Pyrazole-5-Carboxylic Acid, 3-Bromo-1-(3-Chloro-2-Pyridinyl)-

Details on test material:

- Name of test material (as cited in study report): IN-DBC80
- Molecular weight: 302.52
- Physical state: Tan colour powder
- Analytical purity: 96.7%
- Lot/batch No.: 008
- Expiration date of the lot/batch: 22nd July, 2008
- Storage condition of test material: Stored in the dark at room temperature.

Results and discussion

Dissociating properties:

yes

Dissociation constant

pKa:

ca. 2.81

Temp.:

20 °C

Remarks on result:

other: The mean dissociation constant of IN-DBC80 was determined to be 2.8 1+/- 0.44

Applicant's summary and conclusion

Conclusions:

Dissociation constant for IN-DBC80 was determined to be 2.81+/- 0.44, at 20 deg C +/- 0.5 deg C.