1-(3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-(2-mercaptoethyl)thiourea CAS 111647-39-3
| CAS No. | 111647-39-3 |
| Molecular Formula | C23H18N2O5S2 |
| Molecular Weight | 466.53 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
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.
1-(3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-(2-mercaptoethyl)thiourea (CAS 111647-39-3) is a high-purity analytical reference standard with the molecular formula C23H18N2O5S2 and a molecular weight of 466.53 g/mol.
Owing to a flavonoid core, an amide group, a sulfone group, a hydroxyl group, an ether linkage, 1-(3',6'-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-3-(2-mercaptoethyl)thiourea is typically pale yellow to yellow crystalline powder. Its solid-state physicochemical attributes — including a molecular weight of 466.53 g/mol — guide the selection of appropriate sample preparation and analytical techniques. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
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 | C23H18N2O5S2 |
| Molecular Weight | 466.53 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening |
| Degree of Unsaturation (DBE) | 16.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1988 |
| Nitrogen Atoms | 2 |
| Sulfur Atoms | 2 |
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- 5,5-Dihydroxy-2,2-dinaphthylamine-7,7-disulphonicacid (CAS 87-03-6)
- 3,5-Dihydroxy-2-isobutyryl-4,4-dimethyl-6-(2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)benzyl)cyclohexa-2,5-dien-1-one (CAS 112663-68-0)
- 3',6'-Dihydroxy-N-(6-hydroxyhexyl)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide (CAS 869889-37-2)
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Recommended Standards
- Nimbolide (CAS 25990-37-8)
- 4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid (CAS 1135250-96-2)
- T-2 Toxin (CAS 21259-20-1)
- 2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid (CAS 1246738-31-7)
- 3-Bromo-2-chloro-5-isopropylbenzaldehyde (CAS 2586126-43-2)
- 2-((2-Chlorobenzyl)thio)-8-methyl-4H-pyrido[1,2-a][1,3,5]triazin-4-one (CAS 896336-87-1)
- [fluoro(iodo)methyl]-triphenyl-phosphonium (CAS 777796-43-7)
- 3-Benzoyl-5-ethylindolizine-1-carbonitrile (CAS 839698-07-6)
- 2-Amino-5-(1-methyl-4-piperidinyl)pyridine (CAS 1346673-25-3)
- 2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-2-(thiophen-2-yl)aceticacid (CAS 763109-79-1)
- 3-(2-((Difluoromethyl)thio)-4,6-dimethylpyrimidin-5-yl)propanoic acid (CAS 863668-50-2)
- 2-(4-(2,2-Dicyanovinyl)phenoxy)-N-phenylacetamide (CAS 333341-37-0)
- 2-(Benzo[d][1,3]dioxol-5-yl)imidazo[1,2-a]pyridine (CAS 904813-74-7)
- Tirzepatide Impurity 9 (CAS CATO-C4X-32409)
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