6-Chloro-4-(prop-2-en-1-ylsulfanyl)-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaene CAS 478029-83-3
| CAS No. | 478029-83-3 |
| Molecular Formula | C13H9ClN2S2 |
| Molecular Weight | 292.81 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
CATO supplies 6-Chloro-4-(prop-2-en-1-ylsulfanyl)-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaene (CAS 478029-83-3), a certified reference material (molecular formula C13H9ClN2S2, MW 292.81 g/mol) for analytical method development and quality control.
Structurally, 6-Chloro-4-(prop-2-en-1-ylsulfanyl)-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaene (C13H9ClN2S2) contains a nitrogen-containing heterocyclic scaffold, a nitrile group, sulfur-containing functionality, chlorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 10.0, corresponding to approximately 10 ring(s) or double-bond equivalent(s). With a molecular weight of 292.81 g/mol, it falls into the medium-molecular-weight range. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
As a certified reference material (CRM), 6-Chloro-4-(prop-2-en-1-ylsulfanyl)-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaene meets the metrological traceability requirements of ISO/IEC 17025 laboratories. Batch-to-batch consistency is monitored via control charts to guarantee comparable assigned values across lots.
Physical & Chemical Properties
| Molecular Formula | C13H9ClN2S2 |
| Molecular Weight | 292.81 g/mol |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light, keep tightly closed to prevent evaporation |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light |
| Degree of Unsaturation (DBE) | 10.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 2 |
| Sulfur Atoms | 2 |
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Recommended Standards
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- 2-(1H-Benzo[d]imidazol-6-yl)-5-(methylthio)-1,3,4-oxadiazole (CAS 606117-11-7)
- 1-(5-Bromopyridin-2-yl)-5-cyclopropyl-1h-pyrazole-4-carboxylic acid (CAS 1496108-57-6)
- N-methyl-5-(pyridin-3-yl)-1H-pyrazol-3-amine (CAS 1350478-98-6)
- IRGAFOS P-EPQ (CAS 119345-01-6)
- Methyl 3-(methylamino)-4-phenylbutanoate (CAS 1368122-98-8)
- (Z)-(E)-Hex-2-en-1-yl hex-3-enoate (CAS 153367-21-6)
- 4-chloro-5,5-dimethyl-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one (CAS 1226804-02-9)
- 4-(6-(Methylsulfonyl)pyrimidin-4-yl)morpholine (CAS 90648-76-3)
- Casein kinase II peptide Substrate (CAS 154444-98-1)
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