Pantoprazole sulfide

HCID 9799341CAS 102625-64-9

기본 정보

표준 SMILES: COc1ccnc(CSc2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChIKey: UKILEIRWOYBGEJ-UHFFFAOYSA-N
분자식: C16H15F2N3O3S
평균 분자량: 367.377 g/mol
단동위원소 질량: 367.08021878

이름 및 식별자

우선 이름: Pantoprazole sulfide
IUPAC: 6-(Difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole
영어명: 5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole
분자식: C16H15F2N3O3S
분자량: 367.37

이름 및 동의어

PANTOPRAZOLE SULFIDEPantoprazole Related CoMpound B5-(DifluoroMethoxy)-2-(((3,4-diMethoxypyridin-2-yl)Methyl)thio)-1H-benzo[d]iMidazolePantoprazole-2pantoprazole sulphidePantoprazole Ep Imp BPantoprazole ThioetherPantoprazoleSulfide>5-DifluoroMethoxy-2-[(3Pantoprazole condensate

데이터베이스 식별자

CAS: 102625-64-9
PubChem CID: 9799341
DTXSID: DTXSID30145418
UNII: BWZ6X03HIB
EC Number: 700-025-3
Nikkaji: J2.182.702I

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 94.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 7
무거운 원자 수: 25
형식 전하: 0
복잡도: 424

물리화학적 성질

녹는점: 110 · 110-118°C
끓는 점: 526.3 · 526.3±60.0 °C(Predicted)
밀도: 1.43 · 1.43±0.1 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 8.97 · 8.97±0.10(Predicted)
색상: 황백색부터 연한 갈색까지
BRN: 5358607 · 5358607
주요 응용: 제약
InChI: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
InChIKey: UKILEIRWOYBGEJ-UHFFFAOYSA-N
SMILES: C1(SCC2=NC=CC(OC)=C2OC)NC2=CC(OC(F)F)=CC=C2N=1

화학적 성질

Beige Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 01-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/5658

규제 정보

Regulatory InformationStatus: Cease Manufacture Update: 01-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/5658

안전 데이터

wgk: WGK 3
HS 번호: 2933399090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도A metabolite of Pantoprazole, an antiulcerative, gastric pump inhibitor

상·하류 제품 정보

상류 원료

하류 제품

Pantoprazole Sodium

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

연결된 노트

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