Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

Administrative data

Endpoint:
melting point/freezing point
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2017-01-31 to 2017-05-12
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 102 (Melting point / Melting Range)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.1 (Melting / Freezing Temperature)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7200 (Melting Point / Melting Range)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
differential scanning calorimetry

Test material

Constituent 1
Chemical structure
Reference substance name:
1-(butan-2-yl)-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
EC Number:
607-685-0
Cas Number:
252964-68-4
Molecular formula:
C23H29N5O2
IUPAC Name:
1-(butan-2-yl)-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
Test material form:
solid: particulate/powder
Details on test material:
- Name of test material (as cited in study report): JNJ-7982559-AAA (T001329)
- Physical state: solid (powder)
- Appearance: Grey-brown powder
Specific details on test material used for the study:
- Batch n°: I14IB3639
- Analytical purity: 97.9% (based on HPLC)
- Expiration date: 2020-09-17
- Storage condition: at room temperature

Results and discussion

Melting / freezing point
Key result
Melting / freezing pt.:
197.8 °C
Atm. press.:
1 013.25 hPa
Decomposition:
yes
Remarks:
A brown molten residue remained after the preliminary and main test, indicating reaction and/or decomposition.
Decomp. temp.:
> 375 °C

Any other information on results incl. tables

Preliminary test

From the TGA curve it could be derived that the weight of the sample decreased significantly at 400°C. At 422°C the sample weight has decreased by 25%. After the experiment, a dark brown molten residue remained in the sample container (original colour: grey brown). The change of the colour indicated reaction and/or decomposition of the test item.

Main tests

In order to determine the melting more precisely, the DSC curve with a heating rate of 20°C/min was obtained and showed an endothermic peak between 175°C and 225°C. The extrapolated onset temperature of the peak was 197.7°C. The effect was most likely obtained due to melting. A second endothermic peak was observed starting at 375°C due to reaction and/or decomposition of the test item. After the experiment, a brown molten residue remained. To investigate the melting peak between 175°C and 225°C, a repeated heating cycle was applied. The extrapolated onset temperature of the melting peak was 197.9°C. The melting temperature of T001329 was determined as the average melting temperature obtained from Experiment 1 and Experiment 2 and equals 197.8°C (471.0K).

Applicant's summary and conclusion

Conclusions:
The melting temperature of JNJ-7982559-AAA (T001329) was determined at 197.8°C (471.0K) by using DSC.