5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 130315
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C
• Canonical SMILES: CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C
• InChI: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
• InChIKey: KQPKPCNLIDLUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: secobarbital
• 商标名: Seconal
• 别名: 司可巴比妥 溶液; 5-烯丙基-5-(1-甲基丁基)巴比妥酸; 西康乐; 速可眠; 司可巴比妥; Secobarbital solution; Secobarbital; Secobarbital; 5-(1-Methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione; (RS)-Secobarbital; (+/-)-Quinalbarbitone; 5-Allyl-5-(1-methylbutyl)barbituric Acid; Evronal; Hypotrol; Immenox; Meballymal; Quinalbarbital; Quinalbarbitone; Secobarbitone; Seconal; Somatarax

登记号

• CAS号: 76-73-3
• EC号: 200-982-2
• MDL号: MFCD00056088
• PubChem SID: 24899579; 24899481; 162224594
• PubChem CID: 5193
• CHEBI ID: 9073
• ATC码: N05CA06; QN51AA02
• CHEMBL: 447
• Chemspider ID: 5005
• DrugBank ID: DB00418
• KEGG ID: D00430
• 美国药典/FDA物质标识码: 1P7H87IN75
• 维基百科标题: Secobarbital
• Medline Plus: a682386

理论计算性质

• Acid pKa: 8.478766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0333812
• LogD (pH = 7.4): 1.9994502
• Log P: 2.0338318
• 摩尔折射率: 62.648 cm^3
• 极化性: 24.39162 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 11 °C; 51.8 °F

安全信息

• RTECS编号: CP9450000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1230; 2811
• 德国WGK号: 1; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; 3
• 危险公开号: 11-23/24/25-39/23/24/25; 25-36/37/38
• 安全公开号: 16-36/37-45; 26-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301-H311-H331-H370; H301-H315-H319-H335
• GHS警示性声明: P210-P260-P280-P301 + P310-P311; P261-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2; UN 2811 6.1/PG 3
• 毒品管制信息: Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: 2-8°C

药理学性质

• 给药途径: Oral
• 排泄: Renal
• 半衰期: 15-40 hours
• 代谢: Hepatic
• 蛋白结合率: 45-60%
• 法定药品分级: Schedule II, except when combined in a dosage unit with another active drug (in which case Schedule III) (US)
• 妊娠期药物分类: D (United States)

产品相关信息

• 浓度: 1.0 mg/mL in methanol; 1.0 mg/mL±5% in methanol
• 级别: analytical standard, for drug analysis

详细说明

Toronto Research Chemicals - S235000

Barbiturates are being widely used as antiepileptics, hypnotics, and anesthetics.Controlled substance.

参考文献

• Inaba, T., et al.: Clin. Pharm. Ther., 20, 439 (1976)
• Sun, S., et al.: J. Pharm. Sci., 66, 477 (1976)
• Coudore, F., et al.: J .Anal. Toxicol., 17, 109 (1976)
• Ferslew, K., et al.: J. Forensic Sci., 40, 245 (1976)