(2S,5R,6S)-Methyl 6-bromo-6-((R)-1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate CAS 80629-46-5
| CAS No. | 80629-46-5 |
| Molecular Formula | C11H16BrNO4S |
| Molecular Weight | 338.22 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
(2S,5R,6S)-Methyl 6-bromo-6-((R)-1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CAS 80629-46-5), molecular formula C11H16BrNO4S and molecular weight 338.22 g/mol, is a CATO reference standard with documented purity and traceability.
Based on its molecular formula C11H16BrNO4S, (2S,5R,6S)-Methyl 6-bromo-6-((R)-1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, bromine substitution; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 338.22 g/mol is directly relevant to the identification of the molecular ion in mass spectrometry. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
This reference standard is suitable for quantitative analysis on major chromatographic platforms including HPLC, GC, LC-MS/MS, and GC-MS, serving as an external calibration standard or a system suitability test reference material.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
Physical & Chemical Properties
| Molecular Formula | C11H16BrNO4S |
| Molecular Weight | 338.22 g/mol |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in methanol, ethanol, DMSO |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 4.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1980 |
| Halogen Content | Br-containing |
| Nitrogen Atoms | 1 |
| Sulfur Atoms | 1 |
Recommended Standards
- 2-Bromo-5-(3-methoxyphenyl)-5,6-dihydrobenzo[d]thiazol-7(4H)-one (CAS 1387575-90-7)
- 2-((4'-Bromo-[1,1'-biphenyl]-4-yl)sulfinyl)acetamide (CAS 3393-79-1)
- 2-Bromo-5-(2-methoxyphenyl)-5,6-dihydrobenzo[d]thiazol-7(4H)-one (CAS 1387566-06-4)
- 2-(cis-4-Iodocyclohexyl)-4,4,5,5-tetramethyl-1,3-dioxolane (CAS 2766347-62-8)
- tert-Butyl 7-bromoindoline-1-carboxylate (CAS 143262-17-3)
- Diethyl 2-[(4-methoxyphenyl)methylene]malonate (CAS 6768-23-6)
- 1-(3-Vinylphenyl)ethan-1-one (CAS 64217-99-8)
- Piperazine Citrate ·xHydrate (CAS 41372-10-5)
- 2-Bromo-5,6,7,8-tetrahydropyrrolo[3,2-c]azepin-4(1H)-one (CAS 1453800-38-8)
- tert-Butyl 2-(((2-aminoethyl)thio)methyl)pyrrolidine-1-carboxylate (CAS 1353976-63-2)
- N-(1-(aminomethyl)cyclopentyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CAS 1492570-57-6)
- 2-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)propanenitrile (CAS 193885-35-7)
- 1,4-Di(furan-2-yl)butane-1,4-dione (CAS 22111-14-4)
- D-Ile17-Tirzepatide (CAS CATO-CPTD788917)
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