키실로메타졸린

키실로메타졸린 · 자일로메타졸린 · 자일로메타졸린및그염류 · XYLOMETAZOLINE · Otrix · Otriven · Otrivin · Ba-11391

식별자 및 물리적 특성

CAS No.	526-36-3
분자식	C16H24N2
평균 분자량	244.37 g/mol
단동위원소 질량	244.19394877 g/mol
SMILES	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
InChIKey	HUCJFAOMUPXHDK-UHFFFAOYSA-N
PubChem CID	5709
ChEMBL	CHEMBL312448
ChEBI	CHEBI:10082
EC No.	208-390-6
DTXSID	DTXSID8046957
현지명	키실로메타졸린

XLogP	3.2
극성 표면적	24.4
수소 결합 공여자 수	1
수소 결합 수용자 수	1
회전 가능 결합 수	3
무거운 원자 수	18
형식 전하	0
복잡도	302
의약품	Pharmaceuticals -> Listed in ZINC15
LogP(분배 계수)	3.2
Human Drugs	Breast FeedingLactationMilk, HumanAdrenergic alpha-AgonistsSympathomimeticsNasal DecongestantsPharmaceuticalsEar, nose and throat medicines [c]
녹는점	317-329131 - 133 °C131-133°
Physical Description	Solid
Collision Cross Section	161.58 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]170.4 Å² [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]
끓는 점	394.2±21.0 °C(Predicted)
밀도	1.00±0.1 g/cm3(Predicted)
저장 조건	Store at -20°C
용해도	DMSO: 49 mg/mL (200.51 mM)Ethanol: 49 mg/mL (200.51 mM)
pKa(산도 계수)	pKa 10.6±0.1(H2O t = 22.0) (Uncertain)
용해도	Water: Insoluble
InChI	InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
InChIKey	HUCJFAOMUPXHDK-UHFFFAOYSA-N
SMILES	C1(CC2=C(C)C=C(C(C)(C)C)C=C2C)NCCN=1

규제 정보	Chemical: 1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-
기타 안전 정보	IMAP assessments - 1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-: Environment tier I assessment
Drug Induced Liver Injury	Drug-Induced Liver Injury Severity and Toxicity (DILIst)XylometazolineDILI PositiveDOI:10.1016/j.drudis.2019.09.022
Effects During Pregnancy and Lactation	◉ Summary of Use during Lactation
독성	LD50 oral in mouse: 215mg/kg

Adrenergic (vasoconstrictor).