Rabeprazole-thioether

HCID 9949996

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 117977-21-6
표준 SMILES: COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C
InChIKey: BSXAHDOWMOSVAP-UHFFFAOYSA-N
분자식: C18H21N3O2S
평균 분자량: 343.4 g/mol
단동위원소 질량: 343.13544791

개요

structure in first source

이름 및 식별자

우선 이름: Rabeprazole-thioether
IUPAC: 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
영어명: 2-{[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl]methylthio}-1H-benzimidazole
분자식: C18H21N3O2S
분자량: 343.45

이름 및 동의어

117977-21-6Rabeprazole thioetherrabeprazole-thioetherRabeprazole impurity E304S7E320P1H-Benzimidazole, 2-(((4-(3-methoxypropoxy)-3-methyl-2-pyridinyl)methyl)thio)-1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]thio]-RefChem:178495Rabeprazole Sulfide2-[[[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1H-benzimidazole2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole2-[[[4-(3-Methoxy Propoxy)-3-methyl pyridine-2-yl ]methyl ] thio]-1H-benzimidazole

이름 더 보기

rabeprazole sulphideRabeprazole Related CoMpound Eabeprazole SulfideH 295/43(+)-LimacineRabeprazole-3(+)-FangchinolineRabeprazole USP RC E

MFCD080638452-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]thio]-1H-Benzimidazole2-{[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl]methylthio}-1H-benzimidazoleC18H21N3O2SDS-143472-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl]methyl]thio]benzimidazole2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridyl]methylsulfanyl]-1H-benzimidazole2-[[4-(3-Methoxypropoxy)-3-methyl-pyridin-2-yl]methylthio]benzoimidazole

데이터베이스 식별자

CAS: 117977-21-6
PubChem CID: 9949996
DTXSID: DTXSID20433250
ChEMBL: CHEMBL51538
UNII: 304S7E320P
EC Number: 601-502-8
Nikkaji: J621.854G

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 85.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 8
무거운 원자 수: 24
형식 전하: 0
복잡도: 374

물리화학적 성질

녹는점: 120.5 · 120.5-121.50C
끓는 점: 546.4 · 546.4±60.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 10.6 · 10.60±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
InChIKey: BSXAHDOWMOSVAP-UHFFFAOYSA-N
SMILES: C1(SCC2=NC=CC(OCCCOC)=C2C)NC2=CC=CC=C2N=1

화학적 성질

Off-White Crystalline Powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (92.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.