Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 454-140-6 | CAS number: 376608-71-8
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- other information
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 004
- Report date:
- 2004
Materials and methods
- Principles of method if other than guideline:
- An aqueous solution of the test substance is titrated with acid or base producing a titration curve of pH versus volume of acid or base added.
The inflection point(s) on the curve are used to determine the dissociation constant(s) of the test substance.
The analysis was carried out using a solution of the test substance in water containing a small amount of methanol. - GLP compliance:
- yes (incl. QA statement)
Test material
- Reference substance name:
- -
- EC Number:
- 454-140-6
- EC Name:
- -
- Cas Number:
- 376608-71-8
- Molecular formula:
- C9H9F2N*C8H8O3
- IUPAC Name:
- (1R)-2-(3,4-difluorophenyl)cyclopropan-1-aminium (2R)-2-hydroxy-2-phenylacetate
- Reference substance name:
- trans-(1R,2S)-2-(3,4-difluorophenyl-cyclopropanaminium (2R)- 2-hydroxy-2-phenylethanoate
- IUPAC Name:
- trans-(1R,2S)-2-(3,4-difluorophenyl-cyclopropanaminium (2R)- 2-hydroxy-2-phenylethanoate
Constituent 1
Constituent 2
Results and discussion
Dissociation constant
- pKa:
- 8.17
- Temp.:
- 23 °C
Any other information on results incl. tables
Calculation of Individual Results
The pKa is given by the pH value corresponding to half the
volume of titre required to attain the equivalence point.
The auto titrator calculated the titre during the course of
each analysis and the pKa was therefore assessed using the
four data points around the half volume value calculated.
For each test and individual dissociation constant, the
values given below were used to construct a linear
regression curve, from which the intercept and gradient
values were used to calculate the pKa for each half volume.
Calculation of Ideal pKa value
To calculate the ideal pKa values, a plot of individual pKa results versus sample weight for each test is used to
determine the ideal pKa value by extrapolation back to zero weight.
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
