Miconazole

MICONAZOLE BASE · Miconazol · 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]- (9CI) · r18134 · mjr1762 · R 18134 · Minostate · MICONAZOLE

https://huagongshe.com/ko/chemical/4189

식별자 및 물리적 특성

CAS No.	22916-47-8
분자식	C18H14Cl4N2O
평균 분자량	416.1 g/mol
단동위원소 질량	413.986024 g/mol
SMILES	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey	BYBLEWFAAKGYCD-UHFFFAOYSA-N
PubChem CID	4189
ChEMBL	CHEMBL91
ChEBI	CHEBI:82892
EC No.	245-324-5
DTXSID	DTXSID6023319

화학 및 물리적 성질

XLogP	5.3
극성 표면적	27.1
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	6
무거운 원자 수	25
형식 전하	0
복잡도	417
LogP(분배 계수)	6.1
용해도	7.63e-04 g/L물에 아주 약간 용해되고, 메탄올에 쉽게 용해되고, 에탄올에 용해됩니다(96%).
녹는점	170159 - 163 °C159-163C
Physical Description	Solid
Kovats Retention Index	298029622963.7
Collision Cross Section	187.51 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
끓는 점	555.1±50.0 °C(Predicted)
밀도	1.5326 (rough estimate)
굴절률	1.6200 (estimate)
인화점	87°(189°F)
저장 조건	Sealed in dry,Room Temperature
물리적 상태	Solid
pKa(산도 계수)	pKa 6.91(H2O,t =25) (Uncertain)
색상	흰색에서 황백색까지
용해도	알코올이나 아세톤에 자유롭게 용해됩니다. DMF나 클로로포름에도 용해됩니다. 물에 불용성
주요 응용	의약품(소분자)
InChI	1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
InChIKey	BYBLEWFAAKGYCD-UHFFFAOYSA-N
SMILES	Clc1c(ccc(c1)Cl)C(OCc3c(cc(cc3)Cl)Cl)C[n]2cncc2
NIST	Miconazole(22916-47-8)
EPA	1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]- (22916-47-8)

화학적 성질

White or almost white powder.

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 1% (1 of 104) of reports.WarningH302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]H400 (54.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (54.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]H413 (39.4%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 104 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 104 reports by companies.There are 10 notifications provided by 103 of 104 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.
규제 정보	Miconazole: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
기타 안전 정보	IMAP assessments - 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-: Environment tier I assessmentIMAP assessments - 1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-: Human health tier I assessment
Hazard Classes and Categories	Acute Tox. 4 (98.1%)Aquatic Acute 1 (54.8%)Aquatic Chronic 1 (54.8%)Aquatic Chronic 4 (39.4%)
노출 경로	Topical
독성 요약	Miconazole interacts with 14-&alphademethylase, a cytochrome P-450 enzyme necessary to convert lanosterol to ergosterol. As ergosterol is an essential component of the fungal cell membrane, inhibition of its synthesis results in increased cellular permeability causing leakage of cellular contents. Miconazole may also inhibit endogenous respiration, interact with membrane phospholipids, inhibit the transformation of yeasts to mycelial forms, inhibit purine uptake, and impair triglyceride and/or phospholipid biosynthesis.

용도

Antifungal;Sterol 14-demethylase inhibitor. Miconazole (Monistat-Derm, Micatin, etc.) is a synthetic imidazole antifungal compound that acts by altering cell membrane permeability. It is effective against most dermatophyte species, P. orbiculare, and C. albicans.