CAS 634616-95-8 Tbpb (HCID 10092649)

기본 정보

CAS: 634616-95-8
표준 SMILES: Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
분자식: C25H32N4O
평균 분자량: 404.5 g/mol
단동위원소 질량: 404.25761166

이름 및 식별자

우선 이름: Tbpb
IUPAC: 3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
영어명: TBPB
분자식: C25H32N4O
분자량: 404.55

이름 및 동의어

TBPB3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one3-(1-(1-((2-methylphenyl)methyl)piperidin-4-yl)piperidin-4-yl)-1H-benzimidazol-2-oneRefChem:1099408634616-95-81-(1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-oneCHEMBL5224601-(1'-(2-Methylbenzyl)-[1,4'-bipiperidin]-4-yl)-1H-benzo[d]imidazol-2(3H)-oneTBPB?GTPL3258orb1224401orb1307513

이름 더 보기

TBPB(1%EA)TBPB, 10 mM in DMSO1-(1′-(2-Methylbenzyl)-1,4′-bipiperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one1,3-Dihydro-1-[1'-[(2-methylphenyl)methyl][1,4'-bipiperidin]-4-yl]-2H-benzimidazol-2-one2H-BenziMidazol-2-one, 1,3-dihydro-1-[1'-[(2-Methylphenyl)Methyl][1,4'-bipiperidin]-4-yl]-1-{1'-[(2-methylphenyl)methyl]-[1,4'-bipiperidin]-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

SCHEMBL5473311SCHEMBL30558524CWPKTBMRVATCBL-UHFFFAOYSA-NDTXSID101352360GLXC-02790TBPB, >=98% (HPLC)BDBM50263887AKOS026750197

데이터베이스 식별자

CAS: 634616-95-8
PubChem CID: 10092649
DTXSID: DTXSID101352360
ChEMBL: CHEMBL522460
EC Number: 804-126-4

물성

구조 계산 물성

XLogP: 4.4
극성 표면적: 38.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 30
형식 전하: 0
복잡도: 582

물리화학적 성질

밀도: 1.193 · 1.193±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 5 mg/mL · DMSO: 가용성 5mg/mL(투명 용액, 가열)
물리적 상태: 가루
산도 계수 (pKa): 12.04 · 12.04±0.30(Predicted)
색상: 흰색에서 베이지색
InChI: 1S/C25H32N4O/c1-19-6-2-3-7-20(19)18-27-14-10-21(11-15-27)28-16-12-22(13-17-28)29-24-9-5-4-8-23(24)26-25(29)30/h2-9,21-22H,10-18H2,1H3,(H,26,30)
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
SMILES: Cc1ccccc1CN2CCC(CC2)N3CCC(CC3)N4C(=O)Nc5ccccc45

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (38 of 38) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 38 of 38 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 38 of 38 reports by companies.；There are 0 notifications provided by 0 of 38 reports by companies with hazard statement code(s).；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

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도TBPB is an allosteric M1 muscarinic acetylcholine receptor activator that regulates amyloid processing and produces antipsychotic-like activity in rats.