5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride

• ChemBase编号: 104405
• 分子式: C17H20ClNO
• 平均质量: 289.7998
• 单一同位素质量: 289.12334195
• SMILES: Cl.CN1CCOC(c2ccccc2)c2ccccc2C1
• Canonical SMILES: CN1CCOC(c2c(C1)cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H
• InChIKey: CNNVSINJDJNHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride
• IUPAC传统名: nefopam hydrochloride hydrochloride; nefopam hydrochloride
• 别名: Nefopam HCl; 3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine Hydrochloride; (+/-)-Nefopam Hydrochloride; Acupan; Ajan; Fenazoxine; Fenazoxine hydrochloride; R 738; Nefopam Hydrochloride; 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocine hydrochloride; 3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine; NEFOPAM

登记号

• CAS号: 23327-57-3
• EC号: 245-585-5
• MDL号: MFCD00012750
• PubChem SID: 162091750
• PubChem CID: 155290

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9352903
• LogD (pH = 7.4): 2.699522
• Log P: 3.4031346
• 摩尔折射率: 78.4816 cm^3
• 极化性: 30.65775 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White to Off-White Solid
• 熔点: 245-250°C (dec.)

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C), Desiccate
• RTECS编号: DM4200000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2X
• 危险公开号: R:25
• 安全公开号: S:28-29-36/37/39-45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: 95+%
• 成盐信息: HCl

详细说明

MP Biomedicals - 02155803

(3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine) Hydrochloride May produce a hazy solution in water.

Toronto Research Chemicals - N389400

A cyclized analog of orphenadrine and diphenhydramine; representative of a new class of centrally acting skeletal muscle relaxants, the benzoxazocines. Analgesic; antidepressant.

参考文献

• Bassett, et al.: Br. J. Pharmacol., 37, 69 (1969)
• Klohs, et al.: Arzneim.-Forsch., 22, 132 (1969)
• Hell, et al.: Drugs, 19, 249 (1969)