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2315-02-8 molecular structure
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6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol hydrochloride

ChemBase ID: 73045
Molecular Formular: C16H25ClN2O
Molecular Mass: 296.8355
Monoisotopic Mass: 296.16554111
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1)C)CC1=NCCN1)C)O)C(C)(C)C.Cl
Canonical SMILES:
Cc1cc(c(c(c1CC1=NCCN1)C)O)C(C)(C)C.Cl
InChI:
InChI=1S/C16H24N2O.ClH/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14;/h8,19H,6-7,9H2,1-5H3,(H,17,18);1H
InChIKey:
BEEDODBODQVSIM-UHFFFAOYSA-N

Cite this record

CBID:73045 http://www.chembase.cn/molecule-73045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol hydrochloride
6-tert-butyl-3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,4-dimethylphenol hydrochloride
IUPAC Traditional name
oxymetazoline hydrochloride
Synonyms
Oxymetazoline
3-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethylphenol Hydrochloride
2-(4-tert-Butyl-2,6-dimethyl-3-hydroxybenzyl)-2-imidazoline Hydrochloride
6-tert-Butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol Hydrochloride
Hazol
Navasin
Navisin
Nezeril
Oxylazine
Rhinofrenol
Rhinolitan
Sinerol
2-(3-hydroxy-2,6-dimethyl-4-tert-butylbenzyl)-2-imidazoline hydrochloride
2-(3-Hydroxy-2,6-dimethyl-4-t-butylbenzyl)-2-imidazoline hydrochloride
Oxymetazoline hydrochloride
2-[3-Hydroxy-2,6-dimethyl-4-t-butyl-benzyl]-2-imidazoline
OXYMETAZOLINE HYDROCHLORIDE
CAS Number
2315-02-8
151615
1491-59-4
EC Number
219-015-0
216-079-1
MDL Number
MFCD00058147
PubChem SID
24277792
162037965
PubChem CID
66259

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.906928  H Acceptors
H Donor LogD (pH = 5.5) 1.0586748 
LogD (pH = 7.4) 1.2011817  Log P 3.0323153 
Molar Refractivity 79.7985 cm3 Polarizability 30.251978 Å3
Polar Surface Area 44.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
alcohol: soluble expand Show data source
DMSO expand Show data source
H2O: soluble expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
solid expand Show data source
Melting Point
>270°C (dec.) expand Show data source
Storage Condition
-20°C expand Show data source
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
SK1050000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
I expand Show data source
Australian Hazchem
2XE expand Show data source
Risk Statements
28 expand Show data source
R:28 expand Show data source
Safety Statements
22-28-36/37/39-45 expand Show data source
S:28-29-36/37/39-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P301 + P310 expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Gene Information
human ... ADRA2A(150), HTR1A(3350), HTR1B(3351), HTR1D(3352) expand Show data source
Purity
≥99% expand Show data source
98% expand Show data source
Salt Data
hydrochloride expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02190255 external link
Hydrochloride
Crystalline
Adrenergic compound
Selleck Chemicals - S2495 external link
Research Area: Cardiovascular Disease
Biological Activity:
Oxymetazoline hydrochloride is an α1 and α2 adrenergic receptor agonist. It is available over-the-counter as a topical decongestant in nasal sprays. The action of oxymetazoline results in vasoconstriction. In addition, the local application of the drug also results in vasoconstriction due to its action on endothelial postsynaptic α2 receptors; systemic application of α2 agonists, in contrast, causes vasodilation because of centrally-mediated inhibition of sympathetic tone via presynaptic α2 receptors. [1]
Sigma Aldrich - O2378 external link
Biochem/physiol Actions
Oxymetazoline hydrochloride is a partial α2A-adrenoceptor agonist; agonist at 5-HT1A, 5-HT1B, and 5-HT1D serotonin receptors. It is a mixed agonist-antagonist at 5-HT1C serotonin receptors.
Toronto Research Chemicals - O876470 external link
Vasoconstrictor, used as a nasal decongestant. An ingredient of Drixin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • •  http://en.wikipedia.org/wiki/Oxymetazoline
  • • Huang, X., et al.: Mol. Pharmacol., 76, 710 (2009)
  • • Kurko, D., et al.: Neurochem. Int., 55, 467 (2009)
  • • Chen, Q., et al.: Anal. Bioanal. Chem., 398, 937 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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