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HCID 3823생성일: 2026년 10월 27일

1-(4-(4-((2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone

Nsc317629 · 1-[4-[4-[[2-(2 · (Rac)-Ketoconazole · 4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1 · 3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone · 1-ACETYL-4-[4-[[2-(2, 4-DICHLOROPHENYL) -2-(1H- IMIDAZOL-1-YLMETHYL)-1, 3-DIOXOL · 1-acetyl-4-[4-[[(2RS,4RS)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methox · 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

https://huagongshe.com/ko/chemical/3823

1-(4-(4-((2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone 분자 구조식

식별자 및 물리적 특성

CAS No.	65277-42-1
분자식	C26H28Cl2N4O4
평균 분자량	531.4 g/mol
단동위원소 질량	530.1487608 g/mol
SMILES	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey	XMAYWYJOQHXEEK-UHFFFAOYSA-N
PubChem CID	3823
ChEMBL	CHEMBL157101
ChEBI	CHEBI:48339
DTXSID	DTXSID20273956

화학 및 물리적 성질

XLogP	4.3
극성 표면적	69.1
수소 결합 공여자 수	0
수소 결합 수용자 수	6
회전 가능 결합 수	7
무거운 원자 수	36
형식 전하	0
복잡도	735
의약품	Pharmaceuticals
LogP(분배 계수)	3.7
끓는 점	753.4±60.0 °C(Predicted)
밀도	1.38
pKa(산도 계수)	6.88±0.12(Predicted)

안전 및 규제

Treatment	In the event of accidental overdosage, supportive measures, including gastric lavage with sodium bicarbonate, should be employed. (L1712)
건강 영향	Ketoconazole can cause liver problems. (L1536)
노출 경로	Oral (L1908)topical (L1908)
독성 요약	Ketoconazole interacts with 14-α demethylase, a cytochrome P-450 enzyme necessary for the conversion of lanosterol to ergosterol. This results in inhibition of ergosterol synthesis and increased fungal cellular permeability. Other mechanisms may involve the inhibition of endogenous respiration, interaction with membrane phospholipids, inhibition of yeast transformation to mycelial forms, inhibition of purine uptake, and impairment of triglyceride and/or phospholipid biosynthesis. Ketoconazole can also inhibit the synthesis of thromboxane and sterols such as aldosterone, cortisol, and testosterone. (A1990, A1991, A1992, A1993)
Signs and Symptoms	Side effects of the potential hepatotoxicity of Ketoconazole include abdominal pain or tenderness, clay-colored stools, dark urine, decreased appetite, fever, headache, itching, loss of appetite, nausea and vomiting, skin rash, swelling of the feet or lower legs, unusual tiredness or weakness, and yellow eyes or skin. (L1536)
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).
Toxicity Data	Hepatotoxicity, LD<sub>50</sub>=86 mg/kg (orally in rat) LD50: 44 mg/kg (Intravenous, Mouse) (T66) LD50: 702 mg/kg (Oral, Mouse) (T66)

1-(4-(4-((2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)ethanone

CAS No.

65277-42-1

분자식

C26H28Cl2N4O4

평균 분자량

531.4 g/mol

단동위원소 질량

530.1487608 g/mol

SMILES

CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1

InChIKey

XMAYWYJOQHXEEK-UHFFFAOYSA-N

PubChem CID

3823

ChEMBL

CHEMBL157101

ChEBI

CHEBI:48339

DTXSID

DTXSID20273956

XLogP

4.3

극성 표면적

69.1

수소 결합 공여자 수

수소 결합 수용자 수

회전 가능 결합 수

무거운 원자 수

형식 전하

복잡도

735

의약품

Pharmaceuticals

LogP(분배 계수)

3.7

끓는 점

753.4±60.0 °C(Predicted)

밀도

1.38

pKa(산도 계수)

6.88±0.12(Predicted)

안전 및 규제

Treatment

In the event of accidental overdosage, supportive measures, including gastric lavage with sodium bicarbonate, should be employed. (L1712)

건강 영향

Ketoconazole can cause liver problems. (L1536)

노출 경로

Oral (L1908)topical (L1908)

독성 요약

Ketoconazole interacts with 14-α demethylase, a cytochrome P-450 enzyme necessary for the conversion of lanosterol to ergosterol. This results in inhibition of ergosterol synthesis and increased fungal cellular permeability. Other mechanisms may involve the inhibition of endogenous respiration, interaction with membrane phospholipids, inhibition of yeast transformation to mycelial forms, inhibition of purine uptake, and impairment of triglyceride and/or phospholipid biosynthesis. Ketoconazole can also inhibit the synthesis of thromboxane and sterols such as aldosterone, cortisol, and testosterone. (A1990, A1991, A1992, A1993)

Signs and Symptoms

Side effects of the potential hepatotoxicity of Ketoconazole include abdominal pain or tenderness, clay-colored stools, dark urine, decreased appetite, fever, headache, itching, loss of appetite, nausea and vomiting, skin rash, swelling of the feet or lower legs, unusual tiredness or weakness, and yellow eyes or skin. (L1536)

Carcinogen Classification

No indication of carcinogenicity to humans (not listed by IARC).

Toxicity Data

Hepatotoxicity, LD<sub>50</sub>=86 mg/kg (orally in rat) LD50: 44 mg/kg (Intravenous, Mouse) (T66) LD50: 702 mg/kg (Oral, Mouse) (T66)