Lansoprazole sulfide

HCID 1094080CAS 103577-40-8

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기본 정보

표준 SMILES: Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIKey: CCHLMSUZHFPSFC-UHFFFAOYSA-N
분자식: C16H14F3N3OS
평균 분자량: 353.4 g/mol
단동위원소 질량: 353.08096773

개요

Lansoprazole sulfide is an organic molecular entity.

이름 및 식별자

우선 이름: Lansoprazole sulfide
IUPAC: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
영어명: 2-[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylthio-1H-benzimidazole
분자식: C16H14F3N3OS
분자량: 353.36

이름 및 동의어

103577-40-8LANSOPRAZOLE SULFIDEAG-1777H 225/18Lansoprazole impurity C [EP]UNII-58XP950E2T58XP950E2T1H-Benzimidazole, 2-(((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)thio)-K-1252LANSOPRAZOLE IMPURITY CDTXSID60145906EC 600-451-9

이름 더 보기

lansoprazole sulphideLansoprazole EP IMpurity CK 1252AG 1777Lansoprazole-32-[3-Methyl-4-(22-[3-Methyl-4-(2,2,2

1H-Benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-LANSOPRAZOLE IMPURITY C [EP IMPURITY]LANSOPRAZOLE IMPURITY C (EP IMPURITY)2-(((3-methyl-4-(2, 2, 2-trifluoro ethoxy)-2-pyridinyl) methyl) sulfanyl)-1H-benzimidazole2-[[[3-methyl-4-(2, 2, 2-trifluoro ethoxy)-2-pyridinyl] methyl] sulfanyl]-1H-benzimidazoleRefChem:152309DTXCID2068397600-451-9

데이터베이스 식별자

CAS: 103577-40-8
PubChem CID: 1094080
DTXSID: DTXSID60145906
ChEMBL: CHEMBL899
ChEBI: CHEBI:230581
UNII: 58XP950E2T
EC Number: 600-451-9、692-135-2
Nikkaji: J354.391I

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 76.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 24
형식 전하: 0
복잡도: 413

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Drugs · 2건

Pharmaceuticals -> Metabolite of Lansoprazole

Pharmaceuticals -> Metabolite of Dexlansoprazole

물리화학적 성질

녹는점: 149 · 149-150°C
끓는 점: 494.9 · 494.9±55.0 °C(Predicted)
밀도: 1.41 · 1.41
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 10.6 · 10.60±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 옅은 주황색까지
주요 응용: 제약
InChI: InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
InChIKey: CCHLMSUZHFPSFC-UHFFFAOYSA-N
SMILES: C1(SCC2=NC=CC(OCC(F)(F)F)=C2C)NC2=CC=CC=C2N=1

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 42.9% (6 of 14) of reports.

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 14 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning