Xylometazolin

XYLOMETAZOLINE · Otrix · Otriven · Otrivin · Ba-11391 · Otrivine · Rhinoxilin · Xylomethazoline

Identifikatoren & physikalische Daten

CAS No.	526-36-3
Summenformel	C16H24N2
Durchschnittliche Molmasse	244,37 g/mol
Monoisotopische Masse	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
Lokaler Name	Xylometazolin

XLogP	3,2
Polarare Oberfläche (TPSA)	24,4
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	3
Schwere Atome	18
Formalladung	0
Komplexität	302
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
LogP (Verteilungskoeffizient)	3.2
Human Drugs	Breast FeedingLactationMilk, HumanAdrenergic alpha-AgonistsSympathomimeticsNasal DecongestantsPharmaceuticalsEar, nose and throat medicines [c]
Schmelzpunkt	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)]
Siedepunkt	394.2±21.0 °C(Predicted)
Dichte	1.00±0.1 g/cm3(Predicted)
Lagerbedingungen	Store at -20°C
Löslichkeit	DMSO: 49 mg/mL (200.51 mM)Ethanol: 49 mg/mL (200.51 mM)Water: Insoluble
pKa (Säurekonstante)	pKa 10.6±0.1(H2O t = 22.0) (Uncertain)
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
CAS Datenbank	526-36-3

Regulatorische Informationen	Chemical: 1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-
Weitere Sicherheitsinformationen	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
Toxizität	LD50 oral in mouse: 215mg/kg

Adrenergic (vasoconstrictor).