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526-36-3 molecular structure
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2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole

ChemBase ID: 4432
Molecular Formular: C16H24N2
Molecular Mass: 244.37516
Monoisotopic Mass: 244.19394878
SMILES and InChIs

SMILES:
Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C
Canonical SMILES:
Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C
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

Cite this record

CBID:4432 http://www.chembase.cn/molecule-4432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole
IUPAC Traditional name
stas
xylometazoline
Brand Name
Otrivine
Otriven
Otrivin
Otrix
Synonyms
Xylomethazoline
Xylometazoline
2-(4-tert-Butyl-2,6-dimethyl-benzyl)-4,5-dihydro-1H-imidazole
2-(4-tert-butyl-2,6-dimethylbenzyl)-4,5-dihydro-1h-imidazole
CAS Number
526-36-3
MDL Number
MFCD00242956
PubChem SID
99443248
160967864
PubChem CID
5709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 1.3619118  LogD (pH = 7.4) 1.48564 
Log P 3.7755392  Molar Refractivity 77.8176 cm3
Polarizability 29.674038 Å3 Polar Surface Area 24.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 4.68  LOG S -4.44 
Solubility (Water) 8.93e-03 g/l 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.2 expand Show data source
5.376 expand Show data source
Purity
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB06694 external link
Item Information
Drug Groups approved
Description A nasal vasoconstricting decongestant drug which acts by binding to the same receptors as adrenaline. It is applied as a spray or as drops into the nose to ease inflammation and congestion of the nasal passageways. It binds alpha-adrenergic receptors to activate the adrenal system which causes systemic vasoconstriction, thereby easing nasal congestion.
Indication It is used for treating nasal congestion and minor inflammation due to allergies or colds.
Pharmacology Xylometazoline is a direct acting sympathomimetic adrenergic alpha-agonist used to induce systemic vasoconstriction, thereby decreasing nasal congestion. The sympathomimetic action of xylometazoline constricts the smaller arterioles of the nasal passages, producing a prolonged (8-12 hours) decongesting effect.
References
Haenisch B, Walstab J, Herberhold S, Bootz F, Tschaikin M, Ramseger R, Bonisch H: Alpha-adrenoceptor agonistic activity of oxymetazoline and xylometazoline. Fundam Clin Pharmacol. 2009 Dec 17. [Pubmed]
External Links
Wikipedia
RxList

REFERENCES

REFERENCES

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  • • Haenisch B, Walstab J, Herberhold S, Bootz F, Tschaikin M, Ramseger R, Bonisch H: Alpha-adrenoceptor agonistic activity of oxymetazoline and xylometazoline. Fundam Clin Pharmacol. 2009 Dec 17. Pubmed
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PATENTS

PATENTS

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