4-(2-{(E)-2-[(1E)-1-{(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene]ethylidene}-2-{methyl[(trifluoromethyl)sulfonyl]amino}-1H-inden-3-yl]vinyl}-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate compound with N,N-diethylethanamine (1:1)

Melting point / freezing point

Administrative data

Endpoint:

melting point/freezing point

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Test performed according to GLP

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2015

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.1 (Melting / Freezing Temperature)

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7200 (Melting Point / Melting Range)

GLP compliance:

yes (incl. QA statement)

Type of method:

other: differential scanning calorimetry

Test material

Test material information

Constituent 1

Reference substance name:

4-(2-{(E)-2-[(1E)-1-{(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene]ethylidene}-2-{methyl[(trifluoromethyl)sulfonyl]amino}-1H-inden-3-yl]vinyl}-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate compound with N,N-diethylethanamine (1:1)

EC Number:

940-889-0

Cas Number:

1770781-13-9

Molecular formula:

C51 H52 F3 N3 O8 S3 . C6 H15 N

IUPAC Name:

4-(2-{(E)-2-[(1E)-1-{(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene]ethylidene}-2-{methyl[(trifluoromethyl)sulfonyl]amino}-1H-inden-3-yl]vinyl}-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate compound with N,N-diethylethanamine (1:1)

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Details on test material:

Identification CH03938
Appearance Green-brown powder (determined by WIL Research Europe)
Batch AD
Purity/Composition 97.85% (HPLC)
KF content 0.87% water
Test substance storage At room temperature in well-sealed container
Stable under storage conditions until Unknown
Purity/composition correction factor No correction factor required
Test substance handling No specific handling conditions required
Irritant or corrosive Yes

Results and discussion

Melting / freezing point

Decomposition:

yes

Remarks on result:

other: Reaction and/or decomposition of CH03938 was observed during DSC experiments. Melting of the test substance was not observed below the temperature at which reaction and/or decomposition started.

Any other information on results incl. tables

DSC-curve obtained with Experiment 1: An endothermic peak between 50°C and 100°C was observed. The effect was most likely obtained due to evaporation of volatile components (i.e. impurities) or due to reaction and/or decomposition. Endothermic and exothermic peaks between 200°C and 368°C were observed. The effect was most likely obtained due to melting and reaction and/or decomposition of the test substance. After the experiment, a black molten residue remained in the sample container.

 

To investigate the melting of the test substance Experiment 2 was stopped at 230°C and the sample was visually inspected. After the experiment, a black molten residue remained in the sample container. It can be concluded that the effects from 200°C were due to melting and reaction and/or decomposition of the test substance.

 

To investigate the endothermic peak between 50°C and 100°C, experiment 3 was stopped at 94°C and the sample was visually inspected. After the experiment, a dark green/brown residue remained in the sample container. The change of colour indicated that reaction and/or decomposition was the reason for this effect.

Applicant's summary and conclusion

Conclusions:

Reaction and/or decomposition of CH03938 was observed during DSC experiments. Melting and/or boiling of the test substance was not observed below the temperature at which reaction and/or decomposition started. Based on this, the test substance has no melting and/or boiling temperature.