オンダンセトロン

1,2,3,9-テトラヒドロ-9-メチル-3-[(2-メチル-1H-イミダゾール-1-イル)メチル]-4H-カルバゾール-4-オン · 3-[(2-メチル-1H-イミダゾール-1-イル)メチル]-9-メチル-2,3-ジヒドロ-1H-カルバゾール-4(9H)-オン · ゾフラン · 1,2-ジヒドロ-9-メチル-3-(2-メチル-1H-イミダゾール-1-イルメチル)-9H-カルバゾール-4(3H)-オン · オンダンセトロン · 1,2,3,4-テトラヒドロ-9-メチル-3-[(2-メチル-1H-イミダゾール-1-イル)メチル]-9H-カルバゾール-4-オン · 9-メチル-3-[(2-メチル-1H-イミダゾール-1-イル)メチル]-1,2,3,4-テトラヒドロ-9H-カルバゾール-4-オン · ゾフラン-ザイディス

https://huagongshe.com/ja/chemical/4595

識別子と物理属性

CAS No.	99614-02-5
分子式	C18H19N3O
平均分子量	293.4 g/mol
単同位体質量	293.15281223 g/mol
SMILES	Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey	FELGMEQIXOGIFQ-UHFFFAOYSA-N
PubChem CID	4595
ChEMBL	CHEMBL46
ChEBI	CHEBI:7773
EC No.	619-449-4
DTXSID	DTXSID8023393
現地名	オンダンセトロン

化学・物理的性質

XLogP	2.3
極性表面積	39.8
水素結合供与体数	0
水素結合受容体数	2
回転可能結合数	2
重原子数	22
形式電荷	0
複雑度	440
医薬品	Pharmaceuticals
LogP（分配係数）	1.92
Color/Form	Crystals from methanol
溶解度	Sparingly soluble in waterVery soluble in acid solutionsH2O: >5 mg/mL
Human Drugs	Breast FeedingLactationMilk, HumanAntiemeticsGastrointestinal AgentsSerotonin AntagonistsSerotonin 5-HT3 Receptor AntagonistsFDA approved drugs -> Active ingredientAntiemetic medicines
融点	231-232 °C231 - 232 °C231-232°
Physical Description	Solid
Stability/Shelf Life	Stable under recommended storage conditions. /Ondansetron hydrochloride dihydrate/
Collision Cross Section	171.7 Å² [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]
Other Experimental Properties	White crystalline solid from water/isopropanol. MP: 178.5-179.5 °C. pKa 7.4 /Ondanestron hydrochloride dihydrate/
沸点	435.21°C (rough estimate)
密度	1.1385 (rough estimate)
屈折率	1.5855 (estimate)
貯蔵条件	−20°C
外観・状態	個体
pKa（酸解離定数）	pKa 7.4 (Uncertain)
色	白い
InChI	1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKey	FELGMEQIXOGIFQ-UHFFFAOYSA-N
SMILES	[n]4(c(ncc4)C)CC1CCc2[n](c3c(c2C1=O)cccc3)C
CAS データベース	99614-02-5(CAS DataBase Reference)

化学的特性

White to yellow crystal

安全性と法規制

GHS 分類	DangerH301 (88.2%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 17 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H301: Toxic if swallowed [Danger Acute toxicity, oral]
FDA 要件	The Approved Drug Products with Therapeutic Equivalence Evaluations identifies currently marketed prescription drug products, including ondansetron, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.The Approved Drug Products with Therapeutic Equivalence Evaluations identifies currently marketed prescription drug products, including ondansetron hydrochloride, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Ondansetron hydrochloride/
Toxic Combustion Products	Special hazards arising from the substance or mixture: Carbon oxides, nitrogen oxides (NOx), Hydrogen chloride gas /Ondansetron hydrochloride dihydrate/
Hazard Classes and Categories	Acute Tox. 3 (88.2%)
Hazardous Reactivities and Incompatibilities	Incompatible materials: Strong oxidizing agents /Ondansetron hydrochloride dihydrate/
消火手順	Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. /Ondansetron hydrochloride dihydrate/Advice for firefighters: Wear self contained breathing apparatus for fire fighting if necessary. /Ondansetron hydrochloride dihydrate/
保管条件	Store upright between 15 deg and 30 °C (59 deg and 86 °F). Protect from light. Store bottles upright in cartons.Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature: -20 °C. /Ondansetron hydrochloride dihydrate/
清掃方法	ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Wear respiratory protection. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust

用途

説明

Ondansetron (hydrochloride) (CRM) (Item No. 21710) is a certified reference material categorized as an antiemetic. Formulations containing ondansetron have been used to reduce alcohol consumption and mood disturbances in early-onset alcoholics. This product is intended for research and forensic applications.

使用

antibacterial