HuagongsheHuagongshe Chemistry Print Report · For research reference only
6'-Methyl-3-phenyl-13'h-spiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'h)-dione
benzomalvin C · Benzomalvin-C >=95% (LC/MS-ELSD) · Spiro[oxirane-2,7'(13'H)-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'H)-dione, 6'-methyl-3-phenyl-, (2S,3R)- · Spiro[oxirane-2,7'(13'H)-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'H)-dione, 6'-methyl-3-phenyl-, (2R,3S)-rel-(+)- (9CI)
![6'-Methyl-3-phenyl-13'h-spiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'h)-dione molecular structure](/img/chemical/190865.png)
Identifiers & Physical Properties
| CAS No. | 157047-98-8 |
|---|---|
| Molecular formula | C24H17N3O3 |
| Average molar mass | 395.4 g/mol |
| Monoisotopic mass | 395.12699141 g/mol |
| SMILES | CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)C12OC2c1ccccc1 |
| InChIKey | TWDKBDSVUUKABK-UHFFFAOYSA-N |
| PubChem CID | 190865 |
| DTXSID | DTXSID40935600 |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 65.5 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 1 |
| Heavy atoms | 30 |
| Formal charge | 0 |
| Complexity | 776 |
| Boiling point | 646.2±65.0 °C(Predicted) |
| Density | 1.41±0.1 g/cm3(Predicted) |
| Storage conditions | -20°C |
| Solubility | DMF: solubleDMSO: solubleEthanol: solubleMethanol: soluble |
| Physical state | A solid |
| pKa (acidity coefficient) | -0.93±0.40(Predicted) |
| Major applications | metabolomicsvitamins, nutraceuticals, and natural products |
| InChI | 1S/C24H17N3O3/c1-26-21(28)17-12-6-8-14-19(17)27-22(29)16-11-5-7-13-18(16)25-23(27)24(26)20(30-24)15-9-3-2-4-10-15/h2-14,20H,1H3/t20-,24-/m0/s1 |
| InChIKey | TWDKBDSVUUKABK-RDPSFJRHSA-N |
| SMILES | CN1C(=O)c2ccccc2N3C(=O)c4ccccc4N=C3[C@]15O[C@H]5c6ccccc6 |
| UNSPSC Code | 12352200 |
| NACRES | NA.25 |
| GHS pictogram | GHS06,GHS09 |
| Signal word | Danger |
| GHS hazard statements | H301-H410 |
| GHS precautionary statements | P273-P301+P310-P501 |
| Hazard symbols | T,N |
| Risk statements (R) | 25-50 |
| Safety statements (S) | 45-61 |
| UN transport number | UN 2811 6.1 / PGIII |
| Water hazard class (WGK) | 3 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Hazard class | Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1 |
Safety & Regulations
| Water hazard class (WGK) | 3 |
|---|---|
| UN transport number | UN 2811 6.1 / PGIII |
| Risk statements (R) | 25-50 |
| Signal word | Danger |
| GHS pictogram | GHS06,GHS09 |
| Hazard symbols | T,N |
| Safety statements (S) | 45-61 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| GHS hazard statements | H301-H410 |
| Hazard class | Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1 |
| GHS precautionary statements | P273-P301+P310-P501 |
Applications & Uses
Uses
metabolomicsvitamins, nutraceuticals, and natural products