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)

https://huagongshe.com/de/chemical/190865

Molekülstruktur von 6'-Methyl-3-phenyl-13'H-spiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'(6'H)-dione

Identifikatoren & physikalische Daten

CAS No.	157047-98-8
Summenformel	C24H17N3O3
Durchschnittliche Molmasse	395,418 g/mol
Monoisotopische Masse	395,1269914 g/mol
SMILES	CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)C12OC2c1ccccc1
InChIKey	TWDKBDSVUUKABK-UHFFFAOYSA-N
PubChem CID	190865
DTXSID	DTXSID40935600

Chemische & physikalische Eigenschaften

Siedepunkt	646.2±65.0 °C(Predicted)
Dichte	1.41±0.1 g/cm3(Predicted)
Lagerbedingungen	-20°C
Löslichkeit	DMF: solubleDMSO: solubleEthanol: solubleMethanol: soluble
Aggregatzustand	A solid
pKa (Säurekonstante)	-0.93±0.40(Predicted)
Hauptanwendungen	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

Sicherheit & Vorschriften

Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	UN 2811 6.1 / PGIII
R-Sätze (R)	25-50
Gefahrensymbole	T,N
Sicherheitshinweise (S)	45-61
Lagerklasse	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Gefahrenklasse	Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1