5-클로로-1-(4-피페리딜)-2-벤즈이미다졸리논

5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one

HCID 104607CAS 53786-28-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1
InChIKey: DOAYWDKFDPSTSV-UHFFFAOYSA-N
분자식: C12H14ClN3O
평균 분자량: 251.71 g/mol
단동위원소 질량: 251.08253975

개요

5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one is a member of benzimidazoles.

이름 및 식별자

우선 이름: 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
IUPAC: 6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one
현지명: 5-클로로-1-(4-피페리딜)-2-벤즈이미다졸리논
영어명: 5-Chloro-1-(4-piperidyl)-2-benzimidazolinone
분자식: C12H14ClN3O
분자량: 251.71

이름 및 동의어

5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-oneEINECS 258-771-6RefChem:53422753786-28-05-Chloro-1-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one5-Chloro-1-(4-piperidyl)-2-benzimidazolinoneDoMperidone EP IMpurity A5-Chloro-1-piperidin-4-yl-1,3-dihydro-2H-benzimidazol-2-one2H-Benzimidazol-2-one, 5-chloro-1,3-dihydro-1-(4-piperidinyl)-5-Chloro-1-(4-piperidinyl)-2-benzimidazolinone6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-oneDTXSID4057764

이름 더 보기

5-클로로-1-(4-피페리딜)-2-벤즈이미다졸리논5-Chloro-1-piperidine-4-yl-1,3-dihydro-2H-benzimidazol-2-oneR-296765-Chloro-1-(pDomperidone int2Domperidone (RC-5)TIMTEC-BB SBB003137Domperidone EP Imp ADomperidone impurities1448

1-(4-Piperidinyl)-1,3-dihydro-5-chlorobenzimidazolone53TAT94YDS5-chloro-1-(piperidin-4-yl)-1,3-dihydro-2h-benzimidazol-2-one5-CHLORO-1-PIPERIDIN-4-YL-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE5-CHLORO-1-(PIPERIDIN-4-YL)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-2-ONE5-Chloro-1-(4-piperidyl)-1H-benzimidazol-2(3H)-one5-CHLORO-1-(4-PIPERIDINYL)-2-BENZIMIDAZOLIDINONER 29676

데이터베이스 식별자

CAS: 53786-28-0
PubChem CID: 104607
DTXSID: DTXSID4057764
ChEMBL: CHEMBL3189082
ChEBI: CHEBI:196094
UNII: 53TAT94YDS
EC Number: 258-771-6
Nikkaji: J279.500K

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 44.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 306

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Domperidone

LogP1.59

Collision Cross Section154.04 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 228 · 228-231 °C (lit.)
밀도: 1.323 · 1.323±0.06 g/cm3(Predicted)
증기압: 0 Pa · 0Pa at 20℃
저장 조건: Refrigerator
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 11.12 · 11.12±0.30(Predicted)
색상: 흰색에서 황백색까지
수용성: 549 mg/L · 549mg/L at 20℃
InChI: InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
InChIKey: DOAYWDKFDPSTSV-UHFFFAOYSA-N
SMILES: C1(=O)N(C2CCNCC2)C2=CC=C(Cl)C=C2N1
LogP: -0.6 at · -0.6 at 20℃

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (94.2%): 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 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.