化工社化工社 化学情報印刷レポート · 研究参考用
ブタバルビタール
セクブトバルビトン · セクブタバルビタール · ブタバルビタール · 5-エチル-5-(1-メチルプロピル)ピリミジン-2,4,6(1H,3H,5H)-トリオン · 5-エチル-5-(1-メチルプロピル)バルビツル酸 · Butrate · Nilox · Butatab
識別子と物理属性
| CAS No. | 125-40-6 |
|---|---|
| 分子式 | C10H16N2O3 |
| 平均分子量 | 212.25 g/mol |
| 単同位体質量 | 212.11609237 g/mol |
| SMILES | CCC(C)C1(CC)C(=O)NC(=O)NC1=O |
| InChIKey | ZRIHAIZYIMGOAB-UHFFFAOYSA-N |
| PubChem CID | 2479 |
| ChEMBL | CHEMBL449 |
| ChEBI | CHEBI:3228 |
| EC No. | 204-738-6 |
| DTXSID | DTXSID2022709 |
| 現地名 | ブタバルビタール |
化学・物理的性質
| XLogP | 1.6 |
|---|---|
| 極性表面積 | 75.3 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 3 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 292 |
| 医薬品 | DEA NFLIS-Drug Category -> Depressants and Tranquilizers |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP（分配係数） | log Kow = 1.651.5 |
| 臭い | Odorless |
| 味 | Bitter |
| Color/Form | Fine, white, microcrystalline powder |
| 溶解度 | WHITE POWDERPRACTICALLY INSOL IN BENZENE & ABS ETHER /SODIUM SALT/1.39e+00 g/LDMSO (Slightly), Methanol (Slightly)848.3mg/L(25℃) |
| Human Drugs | Breast FeedingLactationMilk, HumanBarbituratesHypnotics and SedativesGABA ModulatorsPharmaceuticals |
| Decomposition | When heated to decomp it emits toxic fumes of oxides of /nitric oxide/. |
| 融点 | 165-168 °C166.5 °C166.5°C |
| 屈折率 | INDEX OF REFRACTION: 1.465 (ALPHA)1.529 (BETA)1.532 (GAMMA) /SODIUM SALT/1.4550 (estimate) |
| Physical Description | Solid |
| 沸点 | 352.08°C (rough estimate) |
| 密度 | 1.1718 (rough estimate) |
| 引火点 | 9℃ |
| 貯蔵条件 | -20°C |
| 外観・状態 | Solid |
| pKa（酸解離定数） | 7.93±0.10(Predicted) |
| 色 | White |
| CAS データベース | 125-40-6 |
| EPAの化学物質情報 | 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylpropyl)- (125-40-6) |
安全性と法規制
| GHS 分類 | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| その他の安全情報 | IMAP assessments - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylpropyl)-: Human health tier I assessment |
| FDA 要件 | The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, including butabarbital sodium, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Butabarbital sodium/Butabarbital sodium is a chemical derivative of barbituric acid, named in section 502(d) of the Federal Food, Drug, and Cosmetic Act, and is hereby designated as habit forming. /Butabarbital sodium/Schedule III shall consist of the drugs and other substances, by whatever official name, common or usual name, chemical name, or brand name designated, listed in this section. Each drug or substance has been assigned the DEA Controlled Substances Code Number set forth opposite it. ... Depressants: Unless specifically excepted or unless listed in another schedule, any material, compound, mixture, or preparation which contains any quantity of the following substances having a depressant effect on the central nervous system: Any substance which contains any quantity of a derivative of barbituric acid or any salt thereof. DEA Code Number: 2100. /Derivatives of barbituric acid or any salt thereof/ |
| Special Reports | DHHS/NIDAResearch Monographs Series 73: Urine Testing for Drugs of Abuse (1986)[Available from, as of March 29, 2010: http://www.nida.nih.gov/pdf/monographs/download73.html] |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Skin, Eye, and Respiratory Irritations | May cause irritation. Remove to fresh air. Flush with copious quantities of water. |
| Hazardous Reactivities and Incompatibilities | Solutions of butabarbital sodium should not be added to acidic solutions because precipitation of butabarbital may occur. |
| 消火手順 |
用途
説明
Butabarbital (CRM) (Item No. 20088) is a certified reference material categorized as a barbiturate. It has a high abuse potential and increases risk of overdose morbidity and mortality in recreational drug users. Butabarbital is regulated as a Schedule III compound in the United States. Butabarbital (CRM) (Item No. 20088) is provided as a DEA exempt preparation. This product is intended for research and forensic applications.
使用
Butabarbital is also used as a soporific drug in various forms of insomnia and as a sedative. The most frequently used synonym is butizone.