Basic information
- CAS
5855-97-0- Standard SMILES
Cc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1S(=O)(=O)O- InChIKey
CTPFWVHDVOKBSN-UHFFFAOYSA-N- Molecular formula
- C21H15N3O3S3
- Average molar mass
- 453.6 g/mol
- Monoisotopic mass
- 453.02755487
Overview
Primuline (acid form) is a member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and sulfo groups respectively. The monosodium salt is the biological dye 'primuline'. It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a ring assembly, a member of benzothiazoles and a substituted aniline. It is a conjugate acid of a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate.
Names & identifiers
- Preferred name
- (2,6'-Bibenzothiazole)-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-
- IUPAC
- 2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
- English name
- 2-(4-aminophenyl)-6-methyl[2,6'-bibenzothiazole]-7-sulphonic acid
- Molecular formula
- C21H16N3O3S3
- Molecular weight
- 454.56504
Names & synonyms
[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-EINECS 227-470-1DTXSID706402990268-11-4(2,6'-Bibenzothiazole)-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-EINECS 290-810-2RefChem:394654DTXCID4042416290-810-25855-97-0primuline (acid form)2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Show more names
2-(4-aminophenyl)-6-methyl[2,6'-bibenzothiazole]-7-sulphonic acid2'-(4-Aminophenyl)-6-methyl-2,6'-bi[benzothiazole]-7-sulfonic acid2-[2-(4-Aminophenyl)benzothiazol-6-yl]-6-methyl-7-benzothiazolesulfonic acid2-(2-(4aminophenyl)benzo[d]thiazol-6-yl)-6-methylbenzo[d]thiazole-7-sulfonic acid2-[2-(4-azanylphenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CHEMBL39905892-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonic acid2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonic acidprimuline free acidSCHEMBL10605029CHEBI:90402CTPFWVHDVOKBSN-UHFFFAOYSA-NBDBM50597990
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 725
Physicochemical properties
- EPA Substance Registry System
- 2 · [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- (5855-97-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-, diazotized, coupled with diazotized aniline, diazotized 2-(4-aminophenyl)-6-methyl-7-benzothiazolesulfonic acid and resorcinol, sodium salts
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-: INACTIVE
Upstream & downstream products
Downstream products
Suppliers1 total
CHEMICAL LAND21[email protected]
Additional notes
DefinitionChEBI: A member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and sulfo groups respectively. The monosodium salt is the biological dye 'primuline'.
Related reactions
0 records
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Compound notes
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