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EC number: 228-565-0 | CAS number: 6295-57-4
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- estimation by calculation
- Adequacy of study:
- key study
- Study period:
- 2020
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: other: Software: ACD/I-Lab Web service (pKa Algorithm Version: v5.0.0.184
- Principles of method if other than guideline:
- pKa is calculated from structural parameters. The algorithm is derived from a correlation of a large number of chemical structures with experimental pKa values.
Test material
- Reference substance name:
- (benzothiazol-2-ylthio)acetic acid
- EC Number:
- 228-565-0
- EC Name:
- (benzothiazol-2-ylthio)acetic acid
- Cas Number:
- 6295-57-4
- Molecular formula:
- C9H7NO2S2
- IUPAC Name:
- 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- ca. 3.7
- Temp.:
- 25 °C
- No.:
- #2
- pKa:
- ca. 1.8
- Temp.:
- 25 °C
- Remarks on result:
- other: 2 (strongest base) = 1.8 ± 0.8
Applicant's summary and conclusion
- Conclusions:
- Result:
The pKa values of (Benzothiazol-2-ylthio)acetic acid at 25 °C are:
pKai (strongest acid): 3.7 ± 0.4
pKa2 (strongest base): 1.8 ± 0.8 - Executive summary:
ACD/pKa-algorithm calculates acid-base ionization constants (pKa values) for 25 °C and zero ionic
strength in aqueous solutions. Each calculation is provided with its 95% confidence limits. The
accuracy of calculations is usually better than ±0.2 pKa units.
The structure was entered as SMILES code c12c(cccc1)N=C(SCC(=O)O)S2.
The calculation gave two pKa values for strongest acid and strongest base.
pKa1 (strongest acid) = 3.7 ± 0.4 and pKa2 (strongest base) = 1.8 ± 0.8 at 25 °C and zero ionic
strength.
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