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EC number: 821-185-1 | CAS number: 1777721-63-7
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Melting point / freezing point
Administrative data
- Endpoint:
- melting point/freezing point
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 01 February 2018 - 13 April 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
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
- Reference substance name:
- (2S,3S)-3-({5-fluoro-2-[5-fluoro-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)bicyclo[2.2.2]octane-2-carboxylic acid
- EC Number:
- 821-185-1
- Cas Number:
- 1777721-63-7
- Molecular formula:
- C27H25F2N5O4S
- IUPAC Name:
- (2S,3S)-3-({5-fluoro-2-[5-fluoro-1-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)bicyclo[2.2.2]octane-2-carboxylic acid
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of the test material (as cited in study reports): JNJ-63757109-AAA (T003690)
- Physical state: solid (powder)
- Appearance: white to slightly yellow power
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I17BD0751
- Analytical purity: 99.9 % (titration)
- Expiration date: 24 February 2019
- Storage condition: at room temperature
Results and discussion
Melting / freezing point
- Key result
- Melting / freezing pt.:
- 253.4 °C
- Atm. press.:
- 1 013.25 hPa
- Decomposition:
- yes
- Decomp. temp.:
- > 275 °C
- Remarks on result:
- other: A black charred and black molten residue remained after the preliminary and the first main test respectively, indicating reaction and/or decomposition.
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 300°C. At 353°C the sample weight has decreased by 25%. After the experiment, a black charred residue remained in the sample container (original colour: slightly yellow). 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 225°C and 275°C followed by an exothermic effect starting at 275°C.
The extrapolated onset temperature of the peak was 253.549°C. The effect was most likely obtained due to melting. After the experiment, a black molten residue remained. The colour change indicated reaction and/or decomposition of the test item.
To investigate the endothermic peak, a repeated heating cycle was applied up to 200°C and thus stopped directly after the endothermic peak. The extrapolated onset temperature of the melting peak was 253.343°C. After the experiment a colourless molten residue remained in the sample container which demonstrated that melting was the reason for the endothermic effect.
The melting temperature of T003690 was determined as the average melting temperature obtained from Experiment 1 and Experiment 2 and equals 253.4°C (526.6K).
Applicant's summary and conclusion
- Conclusions:
- The melting temperature of JNJ-63757109-AAA (T003690) was determined to be 253.4°C (526.6K) by using DSC.
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