1-Tosyl-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one

HCID 266852CAS 24310-36-9

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Grundinformationen

Standard-SMILES: Cc1ccc(S(=O)(=O)N2CCCC(=O)c3ccccc32)cc1
InChIKey: OTPIOAHUBNERHE-UHFFFAOYSA-N
Summenformel: C17H17NO3S
Durchschnittliche Molmasse: 315,4 g/mol
Monoisotopische Masse: 315,0929144

Namen und Bezeichner

Bevorzugter Name: 1-Tosyl-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one
IUPAC: 1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-one
Englischer Name: 1-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydrobenzo[b]azepin-5-one
Summenformel: C17H17NO3S
Molmasse: 315.39

Namen und Synonyme

24310-36-91-Tosyl-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one1-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydrobenzo[b]azepin-5-one1-[(4-Methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one1-tosyl-1,2,3,4-tetrahydrobenzo[b]azepin-5-oneMFCD007959941-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-one5H-1-Benzazepin-5-one, 1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-1,2,3,4-TETRAHYDRO-1-[(4-METHYLPHENYL)SULFONYL]-5H-1-BENZAZEPIN-5-ONE1-(TOLUENE-4-SULFONYL)-1,2,3,4-TETRAHYDRO-BENZO(B)AZEPIN-5-ONE1-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydro-benzo[b]azepin-5-oneNSC105655

Weitere Namen anzeigen

Tolvaptan Impurity 1321-(TOLUENE-4-SULFONYL)-1,2,3,4-TETRAHYDROB1,2,3,4-tetrahydro-1-tosylbenzo[b]azepin-5-one1-Tosyl-2,3-dihydro-1H-1-benzazepine-5(4H)-one1-Tosyl-2,3,4,5-tetrahydro-1H-1-benzazepine-5-one1-tosyl-1,2,3,4-tetrahydro-5H-benzo[b]azepin-5-one1,2,3,4-tetrahydro-1-(4-methylbenzenesulfonyl)-1-benzazepin-...1,2,3,4-tetrahydro-1-(4-Methylbenzenesulfonyl)-1-benzazepin-5-one

SCHEMBL1495922CHEMBL4959086DTXSID80295831TQP09015H-1-Benzazepin-5-one, 1,2,3,4-tetrahydro-1-(p-tolylsulfonyl)-1-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-oneAKOS015842544AB07154

Datenbank-Bezeichner

CAS: 24310-36-9
PubChem CID: 266852
DTXSID: DTXSID80295831
ChEMBL: CHEMBL4959086
EC Number: 119-570-8
Nikkaji: J108.413E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 62,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 22
Formalladung: 0
Komplexität: 502

Physikochemische Eigenschaften

Schmelzpunkt: 126 °C · 126 °C(Solv: methanol (67-56-1))
Siedepunkt: 489.7 · 489.7±48.0 °C(Predicted)
Dichte: 1.286 · 1.286±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: -3 · -3+-.0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesEye Dam. 1 (100%)

Sicherheitsdaten

hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1,2,3,4-Tetrahydro-1-[(4-methylphenyl)sulfonyl]-5H-1-benzazepin-5-one is an intermediate used to prepare nonpeptide vasopressin V2 receptor antagonist tetrahydro-1H-benzazepines. It is also used to synthesize 4''-[(4,4-difluoro-5-methylidene-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)carbonyl]-2-phenylbenzanilide derivatives as non-peptide arginine vasopressin antagonists for both V1A and V2 receptors.