1,2,3,4-テトラヒドロ-1-[(4-メチルフェニル)スルホニル]-5H-1-ベンゾアゼピン-5-オン

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

HCID 266852

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 24310-36-9
標準SMILES: Cc1ccc(S(=O)(=O)N2CCCC(=O)c3ccccc32)cc1
InChIKey: OTPIOAHUBNERHE-UHFFFAOYSA-N
分子式: C17H17NO3S
平均分子量: 315.4 g/mol
単同位体質量: 315.0929144

名称と識別子

優先名称: 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
現地名: 1,2,3,4-テトラヒドロ-1-[(4-メチルフェニル)スルホニル]-5H-1-ベンゾアゼピン-5-オン
英語名: 1-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydrobenzo[b]azepin-5-one
分子式: C17H17NO3S
分子量: 315.39

名称と別名

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

名称をさらに表示

1-トシル-2,3,4,5-テトラヒドロ-1H-1-ベンゾアゼピン-5-オン1-トシル-2,3-ジヒドロ-1H-1-ベンゾアゼピン-5(4H)-オン1,2,3,4-テトラヒドロ-1-[(4-メチルフェニル)スルホニル]-5H-1-ベンゾアゼピン-5-オン1-トシル-1-ベンゾアゼパン-5-オン1-[(4-メチルフェニル)スルホニル]-1,2,3,4-テトラヒドロ-5H-1-ベンズアゼピン-5-オン1-(4-メチルベンゼンスルホニル)-2,3,4,5-テトラヒドロ-1H-1-ベンゾアゼピン-5-オン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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.8
極性表面積: 62.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 22
形式電荷: 0
複雑度: 502

物理化学的性質

融点: 126 °C · 126 °C(Solv: methanol (67-56-1))
沸点: 489.7 · 489.7±48.0 °C(Predicted)
比重(密度): 1.286 · 1.286±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): -3 · -3+-.0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesEye Dam. 1 (100%)

安全データ

hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用1,2,3,4-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.