オキシメタゾリン

2-(4-tert-ブチル-3-ヒドロキシ-2,6-ジメチルベンジル)-2-イミダゾリン · 2,4-ジメチル-3-[(2-イミダゾリン-2-イル)メチル]-6-tert-ブチルフェノール · ナビシン · シネロール · ネゼリル · オキシメタゾリン · 3-[(4,5-ジヒドロ-1H-イミダゾール-2-イル)メチル]-6-(1,1-ジメチルエチル)-2,4-ジメチルフェノール · ハゾール

https://huagongshe.com/ja/chemical/4636

識別子と物理属性

CAS No.	1491-59-4
分子式	C16H24N2O
平均分子量	260.37 g/mol
単同位体質量	260.18886339 g/mol
SMILES	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChIKey	WYWIFABBXFUGLM-UHFFFAOYSA-N
PubChem CID	4636
ChEMBL	CHEMBL762
ChEBI	CHEBI:7862
EC No.	216-079-1
DTXSID	DTXSID3040691
現地名	オキシメタゾリン

化学・物理的性質

XLogP	2.9
極性表面積	44.6
水素結合供与体数	2
水素結合受容体数	2
回転可能結合数	3
重原子数	19
形式電荷	0
複雑度	345
医薬品	Pharmaceuticals -> Listed in ZINC15
LogP（分配係数）	3.4
Color/Form	Crystals from benzene
溶解度	ODORLESSWHITE TO NEARLY WHITE, FINE, CRYSTALLINE POWDERSOL IN ALCMol wt 296.84. Crystals, dec 300-303 °C. Freely sol in water, alcohol. Practically insol in ether, chloroform, benzene /Hydrochloride/Insoluble in diethyl ether, chloroform, and benzene5.15e-02 g/L
Human Drugs	Breast FeedingLactationMilk, HumanAdrenergic alpha-AgonistsSympathomimeticsNasal DecongestantsFDA approved drugs -> Active ingredientPharmaceuticals
Decomposition	When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
融点	181-183 °C182 °C
Physical Description	Solid
Stability/Shelf Life	STABLE IN LIGHT & HEAT, & IS NONHYGROSCOPIC /HYDROCHLORIDE/
Collision Cross Section	163.86 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
沸点	403.63°C (rough estimate)
密度	0.9822 (rough estimate)
屈折率	1.5800 (estimate)
pKa（酸解離定数）	11.93±0.28(Predicted)
色	C6H6からの結晶
InChI	InChI=1S/C16H24N2O/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)
InChIKey	WYWIFABBXFUGLM-UHFFFAOYSA-N
SMILES	C1(O)=C(C(C)(C)C)C=C(C)C(CC2NCCN=2)=C1C
CAS データベース	1491-59-4(CAS DataBase Reference)
NISTの化学物質情報	Oxymetazoline(1491-59-4)

安全性と法規制

GHS 分類	DangerH300+H330 (96.6%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oralacute toxicity, inhalation]P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 29 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
規制情報	Chemical: Phenol, 3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethyl-Status: Active Update: 06-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22185
その他の安全情報	IMAP assessments - Phenol, 3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethyl-: Environment tier I assessment
FDA 要件	Nasal decongestant active ingredients. The active ingredient of the product consists of any of the following when used within the dosage limits and in the dosage forms established for each ingredient: ... Topical nasal decongestants: Oxymetazoline hydrochloride. /Oxymetazoline hydrochloride/The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed over-the-counter drug products, incl oxymetazoline, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
Special Reports	Gilstrap LC, Little BBDrugs & Pregnancy 269-75 (1992). Antihistamines, decongestants, and expectorants during pregnancy.Smith MB, Feldman WJAMA 269: 2256-63 (1993). Over the counter cold medications: critical review of clinical trials between 1950 and 1991.
Hazard Classes and Categories	Acute Tox. 1 (100%)
保管条件	Oxymetazoline hydrochloride nasal solutions should be stored in tight containers at a temperature less than 40 °C, preferably at 2-30 °Cfreezing should be avoided. Oxymetazoline hydrochloride ophthalmic solutions should be stored at 15-30 °C. Oxymetazoline is probably degraded in the presence of aluminum and, therefore, should not be stored in aluminum containers.

用途

オキシメタゾリン（Oxymetazoline）は、選択的α1作動性?部分的α2作動性局所充血除去薬（英語版）である。オキシメタゾリンは医療用としては「上気道の諸疾患の充血?うっ血」（耳鼻科用）、「表在性充血（原因療法と併用）」（眼科用）に対して承認されている。一般用医薬品（OTC）としての効能?効果は「急性鼻炎、アレルギー性鼻炎または副鼻腔炎による鼻づまり」である。血管収縮作用を有する事から、鼻血の止血に対する有効性が報告されている。

使用

Oxymetazoline is used for the same indications as naphazoline, primarily for rhinitis.