1-(톨루엔-4-술포닐)-1,2,3,4-테트라하이드로벤조[B]아제핀-5-원

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

HCID 266852

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 24310-36-9
표준 SMILES: Cc1ccc(S(=O)(=O)N2CCCC(=O)c3ccccc32)cc1
InChIKey: OTPIOAHUBNERHE-UHFFFAOYSA-N
분자식: C17H17NO3S
평균 분자량: 315.4 g/mol
단동위원소 질량: 315.0929144

이름 및 식별자

우선 이름: 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
현지명: 1-(톨루엔-4-술포닐)-1,2,3,4-테트라하이드로벤조[B]아제핀-5-원
영어명: 1-(Toluene-4-sulfonyl)-1,2,3,4-tetrahydrobenzo[b]azepin-5-one
분자식: C17H17NO3S
분자량: 315.39

이름 및 동의어

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

이름 더 보기

1-(톨루엔-4-술포닐)-1,2,3,4-테트라하이드로벤조[B]아제핀-5-원Tolvaptan 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 62.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 22
형식 전하: 0
복잡도: 502

물리화학적 성질

녹는점: 126 °C · 126 °C(Solv: methanol (67-56-1))
끓는 점: 489.7 · 489.7±48.0 °C(Predicted)
밀도: 1.286 · 1.286±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): -3 · -3+-.0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesEye Dam. 1 (100%)

안전 데이터

위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도1,2,3,4-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.